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| Record Information |
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| Version | 4.0 |
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| Status | Detected but not Quantified |
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| Creation Date | 2009-07-25 00:10:50 UTC |
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| Update Date | 2018-05-20 06:51:19 UTC |
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| HMDB ID | HMDB0012971 |
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| Secondary Accession Numbers | |
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| Metabolite 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 | |
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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 | MeSH |
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| Chemical Formula | C6H14O |
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| Average Molecular Weight | 102.1748 |
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| Monoisotopic Molecular Weight | 102.10446507 |
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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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| Chemical Taxonomy |
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| Description | This compound 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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| Ontology |
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| Disposition | Route of exposure: Source: Biological location: |
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| Process | Naturally occurring process: |
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| Role | Industrial application: Biological role: |
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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,C ET AL. (1995) |
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| Predicted Properties | |
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| Spectra |
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| Spectra | |
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| Biological Properties |
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| Cellular Locations | |
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| Biospecimen Locations | |
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| Tissue Locations | Not Available |
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| Pathways | |
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| Normal Concentrations |
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| Feces | Detected but not Quantified | | Adult (>18 years old) | Both | Normal | | details | | Feces | Detected but not Quantified | | Adult (>18 years old) | Both | Normal | | details | | Feces | Detected but not Quantified | | Newborn (0-30 days old) | Both | Normal | | details | | Feces | Detected but not Quantified | | Adult (>18 years old) | Both | Normal | | details | | Feces | Detected but not Quantified | | Adult (>18 years old) | Both | Normal | | details | | Saliva | Detected but not Quantified | | Adult (>18 years old) | Both | Normal | | details | | Saliva | Detected but not Quantified | | Adult (>18 years old) | Not Specified | Normal | | details |
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| Abnormal Concentrations |
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| Feces | Detected but not Quantified | | Adult (>18 years old) | Both | Ulcerative colitis | | details | | Feces | Detected but not Quantified | | Adult (>18 years old) | Both | Crohn's disease | | details | | Feces | Detected but not Quantified | | Adult (>18 years old) | Both | Campylobacter jejuni infection | | details | | Feces | Detected but not Quantified | | Adult (>18 years old) | Both | Clostridium difficile infection | | details | | Feces | Detected but not Quantified | | Adult (>18 years old) | Both | Ulcerative Colitis | | details |
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| Associated Disorders and Diseases |
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| Disease References | | Crohn's disease |
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- De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
| | Ulcerative colitis |
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- Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
- De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
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| Associated OMIM IDs | |
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| External Links |
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| DrugBank ID | Not Available |
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| Phenol Explorer Compound ID | Not Available |
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| FoodDB ID | FDB008072 |
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| KNApSAcK ID | C00000358 |
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| Chemspider ID | 7812 |
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| KEGG Compound ID | C00854 |
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| BioCyc ID | HEXANOL-CMPD |
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| BiGG ID | Not Available |
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| Wikipedia Link | 1-Hexanol |
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| METLIN ID | Not Available |
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| PubChem Compound | 8103 |
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| PDB ID | HE2 |
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| ChEBI ID | 87393 |
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| References |
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| Synthesis Reference | Not Available |
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| Material Safety Data Sheet (MSDS) | Download (PDF) |
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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 ]
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
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