NP-MRD: Showing NP-Card for bis(2-butoxyethyl)phthalate (NP0002883)

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Record Information

Version

1.0

Created at

2020-11-23 19:42:45 UTC

Updated at

2021-08-19 23:59:29 UTC

NP-MRD ID

NP0002883

Secondary Accession Numbers

None

Natural Product Identification

Common Name

bis(2-butoxyethyl)phthalate

Provided By

BMRB

Description

Bis(2-butoxyethyl)phthalate is also known as b-butoxyethyl phthalic acid. It was first documented in 2008 (PMID: 17984079). Based on a literature review a significant number of articles have been published on bis(2-butoxyethyl)phthalate (PMID: 33910116) (PMID: 32678732) (PMID: 32002834) (PMID: 31302398) (PMID: 27067917) (PMID: 25315517).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


     RDKit          2D

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     RDKit          3D

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    5.3776   -1.0505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0578   -3.9534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8748   -0.9590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5550   -3.8620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3721   -0.8676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0522   -3.7705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8693   -0.7761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4579   -2.1818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 16 11  1  0
  1 27  1  6
  1 28  1  0
  1 29  1  0
  2 30  1  1
  2 31  1  0
  3 32  1  6
  3 33  1  0
  4 34  1  1
  4 35  1  0
  6 36  1  1
  6 37  1  0
  7 38  1  6
  7 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 20 44  1  1
 20 45  1  0
 21 46  1  6
 21 47  1  0
 23 48  1  1
 23 49  1  0
 24 50  1  1
 24 51  1  0
 25 52  1  6
 25 53  1  0
 26 54  1  6
 26 55  1  0
 26 56  1  0
M  END
> <DATABASE_ID>
NP0002883

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCOCCOC(=O)C1=CC=CC=C1C(=O)OCCOCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O6/c1-3-5-11-23-13-15-25-19(21)17-9-7-8-10-18(17)20(22)26-16-14-24-12-6-4-2/h7-10H,3-6,11-16H2,1-2H3

> <INCHI_KEY>
CMCJNODIWQEOAI-UHFFFAOYSA-N

> <FORMULA>
C20H30O6

> <MOLECULAR_WEIGHT>
366.454

> <EXACT_MASS>
366.204238686

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
42.97090293612773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-bis(2-butoxyethyl) benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
4.534046756666667

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8371853281428216

> <JCHEM_POLAR_SURFACE_AREA>
71.06000000000002

> <JCHEM_REFRACTIVITY>
99.94279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
palatinol

> <JCHEM_VEBER_RULE>
0

$$$$

NP0002883
     RDKit          3D

 56 56  0  0  0  0  0  0  0  0999 V2000
   -4.7333   -3.2214    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7176   -2.8012   -1.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1492   -1.4165   -1.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4437   -0.2731   -1.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1705    0.0044   -1.2841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478   -0.7507   -0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0218   -0.8563    0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8286    0.3784    1.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865    1.1579    1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1502    0.6859    0.2512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945    2.4093    1.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639    2.7546    2.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643    3.9332    3.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806    4.7732    3.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4645    4.4312    2.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4913    3.2267    1.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464    2.9831    0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432    3.9129    0.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539    1.9189   -0.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597    1.9099   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217    0.6492   -1.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179   -0.4891   -0.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677   -1.6217   -1.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4620   -2.8409   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6410   -2.6635    0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8854   -2.5843   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3300   -4.1377    0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6927   -3.4881    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1094   -2.4361    0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4934   -3.4593   -1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7841   -3.0864   -1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0790   -1.2750   -2.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2641   -1.3568   -1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0553    0.6602   -1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6708   -0.3480    0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0781   -1.7659   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969   -0.2545   -1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9181   -1.3113    1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252   -1.5090    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257    2.1127    2.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924    4.2029    3.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002    5.6975    3.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004    5.1235    2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847    2.7492   -1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0515    2.0879   -0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608    0.5833   -2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3087    0.7222   -2.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7150   -1.7147   -2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4531   -1.5731   -2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5561   -3.7780   -1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014   -2.8440   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5127   -1.7751    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6290   -3.5465    1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7645   -2.8870    0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8218   -3.2630   -1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533   -1.5289   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 16 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
M  END

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      28.007  -8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.007  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.674  -6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.006   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.673   5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.006   3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.674  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.340  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.006  -1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.673   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.339   3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.673   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      21.339   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      20.005   0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      25.340  -3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      14.670   2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      24.006   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      18.672   3.080   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3   11                                                       
CONECT    6    4   12                                                       
CONECT    7    8    9                                                       
CONECT    8    7   10                                                       
CONECT    9    7   17                                                       
CONECT   10    8   18                                                       
CONECT   11    5   23                                                       
CONECT   12    6   24                                                       
CONECT   13   15   23                                                       
CONECT   14   16   24                                                       
CONECT   15   13   25                                                       
CONECT   16   14   26                                                       
CONECT   17    9   18   19                                                  
CONECT   18   10   17   20                                                  
CONECT   19   17   21   25                                                  
CONECT   20   18   22   26                                                  
CONECT   21   19                                                            
CONECT   22   20                                                            
CONECT   23   11   13                                                       
CONECT   24   12   14                                                       
CONECT   25   15   19                                                       
CONECT   26   16   20                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

COMPND    NP0002883
HETATM    1  C1  UNL     1      -4.733  -3.221   0.066  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.718  -2.801  -1.388  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.149  -1.416  -1.647  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.444  -0.273  -1.050  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.171   0.004  -1.284  1.00  0.00           O  
HETATM    6  C5  UNL     1      -2.148  -0.751  -0.870  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.022  -0.856   0.639  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.829   0.378   1.276  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.686   1.158   1.047  1.00  0.00           C  
HETATM   10  O3  UNL     1       0.150   0.686   0.251  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.595   2.409   1.745  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.664   2.755   2.589  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.664   3.933   3.289  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.581   4.773   3.140  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.465   4.431   2.312  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.491   3.227   1.582  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.646   2.983   0.756  1.00  0.00           C  
HETATM   18  O4  UNL     1       2.543   3.913   0.760  1.00  0.00           O  
HETATM   19  O5  UNL     1       1.954   1.919  -0.039  1.00  0.00           O  
HETATM   20  C15 UNL     1       3.160   1.910  -0.759  1.00  0.00           C  
HETATM   21  C16 UNL     1       3.322   0.649  -1.577  1.00  0.00           C  
HETATM   22  O6  UNL     1       3.318  -0.489  -0.762  1.00  0.00           O  
HETATM   23  C17 UNL     1       3.468  -1.622  -1.532  1.00  0.00           C  
HETATM   24  C18 UNL     1       3.462  -2.841  -0.627  1.00  0.00           C  
HETATM   25  C19 UNL     1       4.641  -2.664   0.338  1.00  0.00           C  
HETATM   26  C20 UNL     1       5.885  -2.584  -0.486  1.00  0.00           C  
HETATM   27  H1  UNL     1      -5.330  -4.138   0.240  1.00  0.00           H  
HETATM   28  H2  UNL     1      -3.693  -3.488   0.412  1.00  0.00           H  
HETATM   29  H3  UNL     1      -5.109  -2.436   0.736  1.00  0.00           H  
HETATM   30  H4  UNL     1      -5.493  -3.459  -1.946  1.00  0.00           H  
HETATM   31  H5  UNL     1      -3.784  -3.086  -1.867  1.00  0.00           H  
HETATM   32  H6  UNL     1      -5.079  -1.275  -2.780  1.00  0.00           H  
HETATM   33  H7  UNL     1      -6.264  -1.357  -1.461  1.00  0.00           H  
HETATM   34  H8  UNL     1      -5.055   0.660  -1.323  1.00  0.00           H  
HETATM   35  H9  UNL     1      -4.671  -0.348   0.087  1.00  0.00           H  
HETATM   36  H10 UNL     1      -2.078  -1.766  -1.282  1.00  0.00           H  
HETATM   37  H11 UNL     1      -1.197  -0.254  -1.265  1.00  0.00           H  
HETATM   38  H12 UNL     1      -2.918  -1.311   1.052  1.00  0.00           H  
HETATM   39  H13 UNL     1      -1.125  -1.509   0.842  1.00  0.00           H  
HETATM   40  H14 UNL     1      -2.526   2.113   2.723  1.00  0.00           H  
HETATM   41  H15 UNL     1      -2.492   4.203   3.944  1.00  0.00           H  
HETATM   42  H16 UNL     1      -0.600   5.697   3.700  1.00  0.00           H  
HETATM   43  H17 UNL     1       1.300   5.124   2.224  1.00  0.00           H  
HETATM   44  H18 UNL     1       3.085   2.749  -1.507  1.00  0.00           H  
HETATM   45  H19 UNL     1       4.051   2.088  -0.147  1.00  0.00           H  
HETATM   46  H20 UNL     1       2.561   0.583  -2.380  1.00  0.00           H  
HETATM   47  H21 UNL     1       4.309   0.722  -2.084  1.00  0.00           H  
HETATM   48  H22 UNL     1       2.715  -1.715  -2.344  1.00  0.00           H  
HETATM   49  H23 UNL     1       4.453  -1.573  -2.039  1.00  0.00           H  
HETATM   50  H24 UNL     1       3.556  -3.778  -1.182  1.00  0.00           H  
HETATM   51  H25 UNL     1       2.501  -2.844  -0.086  1.00  0.00           H  
HETATM   52  H26 UNL     1       4.513  -1.775   0.956  1.00  0.00           H  
HETATM   53  H27 UNL     1       4.629  -3.546   1.008  1.00  0.00           H  
HETATM   54  H28 UNL     1       6.764  -2.887   0.139  1.00  0.00           H  
HETATM   55  H29 UNL     1       5.822  -3.263  -1.363  1.00  0.00           H  
HETATM   56  H30 UNL     1       6.053  -1.529  -0.779  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6
CONECT    6    7   36   37
CONECT    7    8   38   39
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   12   16
CONECT   12   13   40
CONECT   13   14   14   41
CONECT   14   15   42
CONECT   15   16   16   43
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   21   44   45
CONECT   21   22   46   47
CONECT   22   23
CONECT   23   24   48   49
CONECT   24   25   50   51
CONECT   25   26   52   53
CONECT   26   54   55   56
END

NP0002883
     RDKit          3D

56 56  0  0  0  0  0  0  0  0999 V2000
   -4.7333   -3.2214    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7176   -2.8012   -1.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1492   -1.4165   -1.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4437   -0.2731   -1.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1705    0.0044   -1.2841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478   -0.7507   -0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0218   -0.8563    0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8286    0.3784    1.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865    1.1579    1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1502    0.6859    0.2512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945    2.4093    1.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639    2.7546    2.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643    3.9332    3.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806    4.7732    3.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4645    4.4312    2.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4913    3.2267    1.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464    2.9831    0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432    3.9129    0.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539    1.9189   -0.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597    1.9099   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217    0.6492   -1.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179   -0.4891   -0.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677   -1.6217   -1.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4620   -2.8409   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6410   -2.6635    0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8854   -2.5843   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3300   -4.1377    0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6927   -3.4881    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1094   -2.4361    0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4934   -3.4593   -1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7841   -3.0864   -1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0790   -1.2750   -2.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2641   -1.3568   -1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0553    0.6602   -1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6708   -0.3480    0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0781   -1.7659   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969   -0.2545   -1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9181   -1.3113    1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252   -1.5090    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257    2.1127    2.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924    4.2029    3.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002    5.6975    3.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004    5.1235    2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847    2.7492   -1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0515    2.0879   -0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608    0.5833   -2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3087    0.7222   -2.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7150   -1.7147   -2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4531   -1.5731   -2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5561   -3.7780   -1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014   -2.8440   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5127   -1.7751    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6290   -3.5465    1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7645   -2.8870    0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8218   -3.2630   -1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533   -1.5289   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 16 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
M  END

View in JSmol

Synonyms

Value	Source
beta-Butoxyethyl phthalate	ChEBI
b-Butoxyethyl phthalate	Generator
b-Butoxyethyl phthalic acid	Generator
beta-Butoxyethyl phthalic acid	Generator
Β-butoxyethyl phthalate	Generator
Β-butoxyethyl phthalic acid	Generator
Bis(2-butoxyethyl)phthalic acid	Generator
Bis(2-butoxyethyl) benzene-1,2-dicarboxylic acid	Generator
BIS(2-butoxyethyl) phthalic acid	Generator

Chemical Formula

C₂₀H₃₀O₆

Average Mass

366.4540 Da

Monoisotopic Mass

366.20424 Da

IUPAC Name

1,2-bis(2-butoxyethyl) benzene-1,2-dicarboxylate

Traditional Name

palatinol

CAS Registry Number

Not Available

SMILES

CCCCOCCOC(=O)C1=CC=CC=C1C(=O)OCCOCCCC

InChI Identifier

InChI=1S/C20H30O6/c1-3-5-11-23-13-15-25-19(21)17-9-7-8-10-18(17)20(22)26-16-14-24-12-6-4-2/h7-10H,3-6,11-16H2,1-2H3

InChI Key

CMCJNODIWQEOAI-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Benzoyl
Dicarboxylic acid or derivatives
Carboxylic acid ester
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

diester (CHEBI:79937 )
phthalate ester (CHEBI:79937 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	270.00 °C. @ 22.00 mm Hg	The Good Scents Company Information System
Water Solubility	1.68 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.520 (est)	The Good Scents Company Information System

Predicted Properties

Property	Value	Source
logP	4.19	ALOGPS
logP	4.53	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	71.06 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	99.94 m³·mol⁻¹	ChemAxon
Polarizability	42.97 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8042

KEGG Compound ID

C15438

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

79937

Good Scents ID

rw1413161

References

General References

Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
Choi G, Keil AP, Richardson DB, Daniels JL, Hoffman K, Villanger GD, Sakhi AK, Thomsen C, Reichborn-Kjennerud T, Aase H, Engel SM: Pregnancy exposure to organophosphate esters and the risk of attention-deficit hyperactivity disorder in the Norwegian mother, father and child cohort study. Environ Int. 2021 Sep;154:106549. doi: 10.1016/j.envint.2021.106549. Epub 2021 Apr 25. [PubMed:33910116 ]
Lee G, Kim S, Bastiaensen M, Malarvannan G, Poma G, Caballero Casero N, Gys C, Covaci A, Lee S, Lim JE, Mok S, Moon HB, Choi G, Choi K: Exposure to organophosphate esters, phthalates, and alternative plasticizers in association with uterine fibroids. Environ Res. 2020 Oct;189:109874. doi: 10.1016/j.envres.2020.109874. Epub 2020 Jul 9. [PubMed:32678732 ]
Weizhen Z, Xiaowei Z, Peng G, Ning W, Zini L, Jian H, Zheng Z: Distribution and risk assessment of phthalates in water and sediment of the Pearl River Delta. Environ Sci Pollut Res Int. 2020 Apr;27(11):12550-12565. doi: 10.1007/s11356-019-06819-y. Epub 2020 Jan 30. [PubMed:32002834 ]
Brits M, Brandsma SH, Rohwer ER, De Vos J, Weiss JM, de Boer J: Brominated and organophosphorus flame retardants in South African indoor dust and cat hair. Environ Pollut. 2019 Oct;253:120-129. doi: 10.1016/j.envpol.2019.06.121. Epub 2019 Jul 5. [PubMed:31302398 ]
Xu RA, Mao B, Li S, Liu J, Li X, Li H, Su Y, Hu G, Lian QQ, Ge RS: Structure-activity relationships of phthalates in inhibition of human placental 3beta-hydroxysteroid dehydrogenase 1 and aromatase. Reprod Toxicol. 2016 Jun;61:151-61. doi: 10.1016/j.reprotox.2016.04.004. Epub 2016 Apr 8. [PubMed:27067917 ]
Cao X, Kong Q, Cai R, Zhu K, Ye X, Chen J, Mo W, Wang J: Solid-phase extraction based on chloromethylated polystyrene magnetic nanospheres followed by gas chromatography with mass spectrometry to determine phthalate esters in beverages. J Sep Sci. 2014 Dec;37(24):3677-83. doi: 10.1002/jssc.201400824. Epub 2014 Nov 21. [PubMed:25315517 ]
Wu SN, Yang WH, Yeh CC, Huang HC: The inhibition by di(2-ethylhexyl)-phthalate of erg-mediated K(+) current in pituitary tumor (GH(3)) cells. Arch Toxicol. 2012 May;86(5):713-23. doi: 10.1007/s00204-012-0805-7. [PubMed:22314968 ]
Yuan K, Zhao B, Li XW, Hu GX, Su Y, Chu Y, Akingbemi BT, Lian QQ, Ge RS: Effects of phthalates on 3beta-hydroxysteroid dehydrogenase and 17beta-hydroxysteroid dehydrogenase 3 activities in human and rat testes. Chem Biol Interact. 2012 Feb 5;195(3):180-8. doi: 10.1016/j.cbi.2011.12.008. Epub 2011 Dec 27. [PubMed:22214983 ]
Guo ZY, Gai PP, Duan J, Zhai JX, Zhao SS, Wang S, Wei DY: Simultaneous determination of phthalates and adipates in human serum using gas chromatography-mass spectrometry with solid-phase extraction. Biomed Chromatogr. 2010 Oct;24(10):1094-9. doi: 10.1002/bmc.1410. [PubMed:20352652 ]

Showing NP-Card for bis(2-butoxyethyl)phthalate (NP0002883)

MOL for NP0002883 (bis(2-butoxyethyl)phthalate)

3D MOL for NP0002883 (bis(2-butoxyethyl)phthalate)

3D SDF for NP0002883 (bis(2-butoxyethyl)phthalate)

3D-SDF for NP0002883 (bis(2-butoxyethyl)phthalate)

PDB for NP0002883 (bis(2-butoxyethyl)phthalate)

3D PDB for NP0002883 (bis(2-butoxyethyl)phthalate)

SMILES for NP0002883 (bis(2-butoxyethyl)phthalate)

INCHI for NP0002883 (bis(2-butoxyethyl)phthalate)

Structure for NP0002883 (bis(2-butoxyethyl)phthalate)

3D Structure for NP0002883 (bis(2-butoxyethyl)phthalate)