Record Information |
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Version | 1.0 |
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Created at | 2009-07-25 00:10:50 UTC |
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Updated at | 2022-01-01 16:41:13 UTC |
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NP-MRD ID | NP0000521 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1-Hexanol |
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Description | 1-Hexanol is an organic alcohol with a six carbon chain and a condensed structural formula of CH3(CH2)5OH. This colorless liquid is slightly soluble in water, but miscible with ether and ethanol. Two additional straight chain isomers of 1-hexanol exist, 2-hexanol and 3-hexanol, both of which differ by the location of the hydroxyl group. Many isomeric alcohols have the formula C6H13OH. 1-Hexanol is believed to be a component of the odour of freshly mown grass. It is used in the perfume industry. |
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Structure | InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3 |
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Synonyms | Value | Source |
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1-Hexyl alcohol | ChEBI | 1-Hydroxyhexane | ChEBI | Caproic alcohol | ChEBI | Hexanol | ChEBI | N-Hexyl alcohol | ChEBI | Alcohol C-6 | HMDB | Alcohol(C6) | HMDB | Amylcarbinol | HMDB | BHL | HMDB | C6 Alcohol | HMDB | Caproyl alcohol | HMDB | Cyclohexan-1-ol | HMDB | Cyclohexanol | HMDB | Epal 6 | HMDB | Exxal 6 | HMDB | Fatty alcohol(C6) | HMDB | HEX | HMDB | Hexahydrophenol | HMDB | Hexalin | HMDB | Hexan-1-ol | HMDB | Hexanol-(1) | HMDB | Hexanol-CMPD | HMDB | Hexyl alcohol | HMDB | Hexyl alcohol (natural) | HMDB | Hexyl alcohol, active | HMDB | N-Hexan-1-ol | HMDB | N-Hexanol | HMDB | N-Hexenol | HMDB | Pentylcarbinol | HMDB | 1-Hexanol, aluminum salt | HMDB | 1-Hexanol | MeSH |
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Chemical Formula | C6H14O |
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Average Mass | 102.1748 Da |
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Monoisotopic Mass | 102.10447 Da |
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IUPAC Name | hexan-1-ol |
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Traditional Name | hexanol |
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CAS Registry Number | 111-27-3 |
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SMILES | CCCCCCO |
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InChI Identifier | InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3 |
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InChI Key | ZSIAUFGUXNUGDI-UHFFFAOYSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, simulated) | Ahselim | | | 2021-12-25 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, experimental) | Ahselim | | | 2021-12-25 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Species Name | Source | Reference |
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Abies sachalinensis | LOTUS Database | | Acca sellowiana | LOTUS Database | | Actinidia chinensis | LOTUS Database | | Allium ampeloprasum | LOTUS Database | | Allium sativum | FooDB | | Aloe arborescens | LOTUS Database | | Amaranthus retroflexus | LOTUS Database | | Anas platyrhynchos | FooDB | | Anatidae | FooDB | | Annona cherimola | FooDB | | Anser anser | FooDB | | Aphomia sociella | Animalia | | Apium graveolens | FooDB | | Apium graveolens var. dulce | FooDB | - Harvey J. Gold, Charles W. Wilson III The Volatile Flavor Substances of Celery. Journal of Food S...
| Artemisia annua | Plant | | Aspalathus linearis | LOTUS Database | | Aster scaber | LOTUS Database | | Astragalus membranaceus | LOTUS Database | | Atalantia buxifolia | LOTUS Database | | Averrhoa carambola | LOTUS Database | | Basella alba | LOTUS Database | | Bellis perennis | LOTUS Database | | Bison bison | FooDB | | Bos taurus | FooDB | | Bos taurus X Bison bison | FooDB | | Brassica oleracea var. botrytis | FooDB | - L. Valettea X. Fernandez, S. Poulain, A.-M. Loiseau, L. Lizzani-Cuvelier, R. Levieil, L. Restier....
| Brassica oleracea var. italica | FooDB | - Charles F. Forney and Michael A. Jordan. Induction of Volatile Compounds in Broccoli by Postharve...
| Brassica rapa | LOTUS Database | | Bubalus bubalis | FooDB | | Cannabis sativa | CannabisDB | | Capra aegagrus hircus | FooDB | | Capsicum annuum | FooDB | | Capsicum annuum var. annuum | FooDB | | Carica papaya L. | FooDB | | Carthamus tinctorius | FooDB | | Castanopsis cuspidata | LOTUS Database | | Cedronella canariensis | LOTUS Database | | Centaurea atropurpurea | Plant | | Centaurea orientalis | Plant | | Centaurea solstitialis | LOTUS Database | | Cervidae | FooDB | | Cervus canadensis | FooDB | | Chamaecyparis lawsoniana | LOTUS Database | | Cichorium endivia | LOTUS Database | | Cinnamomum aromaticum | FooDB | | Cinnamomum verum | FooDB | | Citrullus lanatus | FooDB | | Citrus hystrix | Plant | | Citrus iyo | LOTUS Database | | Citrus limon | FooDB | | Citrus maxima | FooDB | | Citrus paradisi | Plant | | Citrus X sinensis (L.) Osbeck (pro. sp.) | FooDB | | Coffea arabica L. | Plant | | Columba | FooDB | | Columbidae | FooDB | | Cucumis melo | FooDB | | Cucumis sativus L. | FooDB | - Ancheng Zhou and Roger F. McFeeters. Volatile Compounds in Cucumbers Fermented in Low-Salt Condit...
| Cucurbita maxima | LOTUS Database | | Cynara cardunculus | LOTUS Database | | Daphne papyracea | LOTUS Database | | Daucus carota | LOTUS Database | | Dianthus caryophyllus | Plant | | Dromaius novaehollandiae | FooDB | | Dryopteris filix-mas | LOTUS Database | | Epipactis helleborine | Plant | | Equus caballus | FooDB | | Eruca vesicaria subsp. Sativa | FooDB | | Erythroxylum coca | LOTUS Database | | Eupatorium cannabinum | LOTUS Database | | Eutrema japonicum | LOTUS Database | | Evolvulus alsinoides | LOTUS Database | | Festuca rubra | LOTUS Database | | Fragaria x ananassa | FooDB | - D. D. Archbold, T. R. Hamilton-Kemp, M. M. Barth, and B. E. Langlois. Identifying Natural Volatil...
| Gallus gallus | FooDB | | Garcinia mangostana | LOTUS Database | | Geum heterocarpum | LOTUS Database | | Glycine max | FooDB | | Glycyrrhiza glabra | LOTUS Database | | Gossypium hirsutum | LOTUS Database | | Hamamelis virginiana | LOTUS Database | | Heracleum persicum | LOTUS Database | | Hibiscus sabbariffa | FooDB | | Homo sapiens | LOTUS Database | | Hyssopus officinalis L. | FooDB | | Juglans nigra | LOTUS Database | | Juglans nigra L. | FooDB | | Laggera alata | LOTUS Database | | Lagopus muta | FooDB | | Laurus nobilis L. | FooDB | | Leporidae | FooDB | | Lepus timidus | FooDB | | Levisticum officinale | FooDB | | Litchi chinensis | LOTUS Database | | Litsea cubeba | Plant | | Malus pumila | FooDB | | Mandragora autumnalis | Plant | | Mangifera indica | Plant | | Medicago sativa | Plant | | Melanitta fusca | FooDB | | Meleagris gallopavo | FooDB | | Mentha spicata | FooDB | | Musa paradisiaca | LOTUS Database | | Mutisia friesiana | LOTUS Database | | Myrtus communis | LOTUS Database | | Numida meleagris | FooDB | | Odocoileus | FooDB | | Olea europaea | LOTUS Database | | Ophrys x splendida | LOTUS Database | | Opuntia ficus-indica | LOTUS Database | | Oryctolagus | FooDB | | Oryza sativa | FooDB | | Ovis aries | FooDB | | Paeonia lactiflora | LOTUS Database | | Parthenium confertum | LOTUS Database | | Pelargonium graveolens | LOTUS Database | | Petroselinum crispum | FooDB | | Phagnalon sordidum | Plant | | Phaseolus vulgaris | LOTUS Database | | Phasianidae | FooDB | | Phasianus colchicus | FooDB | | Picea abies | LOTUS Database | | Picea omorika | LOTUS Database | | Pimenta dioica | FooDB | | Platostoma africanum | LOTUS Database | | Plumeria rubra | LOTUS Database | | Polygala senega | LOTUS Database | | Prunus avium | FooDB | - Bernalte, M. J., Hernandez, M. T., Vidal-Aragon, M. C. & Sabio, E. (1999) Physical, chemical, fla...
| Prunus dulcis | LOTUS Database | | Prunus persica | LOTUS Database | | Pternistria bispina | LOTUS Database | | Pyrus communis | FooDB | - Christian Chervin, Jim Speirs, Brian Loveys, Brian D Patterson. Influence of low oxygen storage o...
| Pyrus pyrifolia | FooDB | - Gary R. Takeoka, Ron G. Buttery, and Robert A. Flath. Volatile Constituents of Asian Pear (Pyrus ...
| Quercus agrifolia | LOTUS Database | | Rhodiola rosea | Plant | | Ribes nigrum | FooDB | | Rosa gallica | LOTUS Database | | Salvia rosmarinus | FooDB | | Salvia sclarea | LOTUS Database | | Salvia syriaca | LOTUS Database | | Sambucus nigra | FooDB | | Santolina corsica Jordan et Fourr | Plant | | Scrophularia umbrosa | Plant | | Scytosiphon lomentaria | LOTUS Database | | Sideritis chamaedrifolia | LOTUS Database | | Solanum lycopersicum var. lycopersicum | FooDB | | Solanum stuckertii | LOTUS Database | | Sphagneticola trilobata | LOTUS Database | | Spondias mombin | LOTUS Database | | Struthio camelus | FooDB | | Sus scrofa | FooDB | | Sus scrofa domestica | FooDB | | Taxus canadensis | LOTUS Database | | Taxus wallichiana | Plant | | Thymus longicaulis | LOTUS Database | | Tipuana tipu | Plant | | Tricholoma matsutake | LOTUS Database | | Trifolium pratense | LOTUS Database | | Trigonella foenum-graecum | LOTUS Database | | Triticum aestivum | LOTUS Database | | Turnera diffusa | Plant | | Uvaria chamae | LOTUS Database | | Vaccinium corymbosum | LOTUS Database | | Vaccinium myrtillus | FooDB | | Vaccinium vitis-idaea | LOTUS Database | | Valeriana officinalis | LOTUS Database | | Vasconcellea x heilbornii | LOTUS Database | | Vigna radiata | FooDB | | Vitis rotundifolia | LOTUS Database | | Vitis vinifera | LOTUS Database | | Vitis vinifera L. | FooDB | - D. D. Archbold, T. R. Hamilton-Kemp, M. M. Barth, and B. E. Langlois. Identifying Natural Volatil...
| Zanthoxylum schinifolium | LOTUS Database | | Zea mays | LOTUS Database | | Zea mays L. | FooDB | - Carlos Macku, and Takayuki Shibamoto. Headspace volatile compounds formed from heated corn oil an...
| Zingiber mioga | LOTUS Database | | Zingiber officinale | FooDB | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty alcohols |
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Direct Parent | Fatty alcohols |
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Alternative Parents | |
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Substituents | - Fatty alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Physical Properties |
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State | Liquid |
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Experimental Properties | Property | Value | Reference |
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Melting Point | -44.6 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | 2.03 | Hansch CH, Leo A and Hoekman DH. "Exploring QSAR: Hydrophobic, Electronic, and Steric Constraints. Volume 1" ACS Publications (1995). |
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Predicted Properties | |
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General References | - Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
- Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
- Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
- Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
- Thoming G, Knudsen GK: Attraction of pea moth Cydia nigricana to pea flower volatiles. Phytochemistry. 2014 Apr;100:66-75. doi: 10.1016/j.phytochem.2014.01.005. Epub 2014 Feb 5. [PubMed:24508043 ]
- Zhang J, Shi J, Lv H, Liu Y: Induction of hexanol dehydrogenase in Geotrichum spp. by the addition of hexanol. Appl Microbiol Biotechnol. 2013 Feb;97(3):1279-87. doi: 10.1007/s00253-012-4280-0. Epub 2012 Jul 21. [PubMed:22821438 ]
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
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