Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:07:54 UTC |
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Update date | 2018-05-29 18:27:04 UTC |
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Primary ID | FDB008072 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB 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 mowed grass. It is used in the perfume industry and as a flavouring agent. 1-Hexanol is found in many foods, some of which are lemon, tea, yellow bell pepper, and hyssop. 1-Hexanol is a common constituent of essential oils (e.g. orange peel oil). |
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CAS Number | 111-27-3 |
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Structure | |
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Synonyms | Synonym | 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 | 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 | Hexan-1-ol | HMDB | FEMA 2567 | db_source | Hexanol-cmpd | HMDB | Hexyl alcohol, 8CI | db_source | n-Hexan-1-ol | biospider | n-Hexanol | biospider | N-hexyl alcohol | biospider |
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Predicted Properties | |
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Chemical Formula | C6H14O |
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IUPAC name | hexan-1-ol |
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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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Isomeric SMILES | CCCCCCO |
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Average Molecular Weight | 102.1748 |
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Monoisotopic Molecular Weight | 102.10446507 |
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Classification |
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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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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Liquid | |
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Physical Description | Not Available | |
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Mass Composition | C 70.53%; H 13.81%; O 15.66% | DFC |
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Melting Point | Fp -46.7° | DFC |
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Boiling Point | Bp 157° | DFC |
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Experimental Water Solubility | 5.9 mg/mL at 25 oC | YALKOWSKY,SH & HE,Y (2003) |
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Experimental logP | 2.03 | HANSCH,C ET AL. (1995) |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | d2020 0.82 | DFC |
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Refractive Index | n20D 1.4133 | DFC |
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Spectra |
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Spectra | |
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External Links |
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ChemSpider ID | 7812 |
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ChEMBL ID | CHEMBL14085 |
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KEGG Compound ID | C00854 |
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Pubchem Compound ID | 8103 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB12971 |
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CRC / DFC (Dictionary of Food Compounds) ID | DBR03-V:DBR03-V |
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EAFUS ID | 1671 |
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Dr. Duke ID | HEXYL-ALCOHOL|1-HEXANOL|HEXAN-1-OL|HEXANOL|N-HEXANOL|N-HEXYL-ALCOHOL |
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BIGG ID | Not Available |
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KNApSAcK ID | C00000358 |
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HET ID | HE2 |
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Flavornet ID | 111-27-3 |
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GoodScent ID | rw1002711 |
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SuperScent ID | Not Available |
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Wikipedia ID | 1-Hexanol |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Descriptor | ID | Definition | Reference |
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anti septic | 33281 | A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans. | DUKE | flavor | 48318 | A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell. | DUKE | pesticide | 25944 | Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. | DUKE |
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Enzymes | Name | Gene Name | UniProt ID |
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Serum paraoxonase/lactonase 3 | PON3 | Q15166 | Serum paraoxonase/arylesterase 1 | PON1 | P27169 | Serum paraoxonase/arylesterase 2 | PON2 | Q15165 | Lysosomal acid phosphatase | ACP2 | P11117 | Sulfotransferase family cytosolic 2B member 1 | SULT2B1 | O00204 | Alcohol dehydrogenase [NADP(+)] | AKR1A1 | P14550 | Beta-glucuronidase | GUSB | P08236 | Plasma alpha-L-fucosidase | FUCA2 | Q9BTY2 | Lecithin retinol acyltransferase | LRAT | O95237 | Nuclear receptor subfamily 1 group I member 3 | NR1I3 | Q14994 | Fatty acyl-CoA reductase 2 | FAR2 | Q96K12 | Acyl-CoA wax alcohol acyltransferase 2 | AWAT2 | Q6E213 | Testicular acid phosphatase | ACPT | Q9BZG2 | Carboxylesterase 5A | CES5A | Q6NT32 | Acid phosphatase-like protein 2 | ACPL2 | Q8TE99 | Synaptic vesicle membrane protein VAT-1 homolog-like | VAT1L | Q9HCJ6 | Quinone oxidoreductase PIG3 | TP53I3 | Q53FA7 | Synaptic vesicle membrane protein VAT-1 homolog | VAT1 | Q99536 |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Flavor | Citations |
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resin |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| flower |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| green |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| ethereal |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| fusel |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| oil |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| fruity |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| alcoholic |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| sweet |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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Files |
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MSDS | show |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004). — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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