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 | 2020-09-17 15:33:58 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, also known as 1-hexyl alcohol or 1-hydroxyhexane, 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. 1-Hexanol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. 1-Hexanol is an organic alcohol with a six-carbon chain and a chemical formula of CH3(CH2)5OH. This colorless liquid is poorly 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 and as a flavouring agent. 1-Hexanol is found in many plants, 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 | |
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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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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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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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EI-MS | Mass Spectrum (Electron Ionization) | splash10-052f-9000000000-26ed9611cc7f575d818b | 2014-09-20 | View Spectrum | GC-MS | 1-Hexanol, non-derivatized, GC-MS Spectrum | splash10-0a4l-9000000000-029ae838da9e13a0e457 | Spectrum | GC-MS | 1-Hexanol, non-derivatized, GC-MS Spectrum | splash10-0a4l-9000000000-35926852ac4ed3ed0959 | Spectrum | GC-MS | 1-Hexanol, non-derivatized, GC-MS Spectrum | splash10-0a4l-9000000000-612a7e611628b904745f | Spectrum | GC-MS | 1-Hexanol, non-derivatized, GC-MS Spectrum | splash10-000i-9000000000-48f5c5da7cd09948311e | Spectrum | GC-MS | 1-Hexanol, non-derivatized, GC-MS Spectrum | splash10-0a4l-9000000000-df7ed15b6c10248ee93a | Spectrum | GC-MS | 1-Hexanol, non-derivatized, GC-MS Spectrum | splash10-0a4l-9000000000-65cf94afbc05ce616b62 | Spectrum | GC-MS | 1-Hexanol, non-derivatized, GC-MS Spectrum | splash10-0a4l-9000000000-f121c161f3815adad6e6 | Spectrum | GC-MS | 1-Hexanol, non-derivatized, GC-MS Spectrum | splash10-052f-9000000000-003fe1ca0e7fdfcbdd97 | Spectrum | GC-MS | 1-Hexanol, non-derivatized, GC-MS Spectrum | splash10-0a4l-9000000000-029ae838da9e13a0e457 | Spectrum | GC-MS | 1-Hexanol, non-derivatized, GC-MS Spectrum | splash10-0a4l-9000000000-35926852ac4ed3ed0959 | Spectrum | GC-MS | 1-Hexanol, non-derivatized, GC-MS Spectrum | splash10-0a4l-9000000000-612a7e611628b904745f | Spectrum | GC-MS | 1-Hexanol, non-derivatized, GC-MS Spectrum | splash10-000i-9000000000-48f5c5da7cd09948311e | Spectrum | GC-MS | 1-Hexanol, non-derivatized, GC-MS Spectrum | splash10-0a4l-9000000000-df7ed15b6c10248ee93a | Spectrum | GC-MS | 1-Hexanol, non-derivatized, GC-MS Spectrum | splash10-0a4l-9000000000-65cf94afbc05ce616b62 | Spectrum | GC-MS | 1-Hexanol, non-derivatized, GC-MS Spectrum | splash10-0a4l-9000000000-f121c161f3815adad6e6 | Spectrum | GC-MS | 1-Hexanol, non-derivatized, GC-MS Spectrum | splash10-052f-9000000000-003fe1ca0e7fdfcbdd97 | Spectrum | Predicted GC-MS | 1-Hexanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-056u-9000000000-118d12981b86ce381ebd | Spectrum | Predicted GC-MS | 1-Hexanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-9300000000-7090cf9145edfffd8de0 | Spectrum | Predicted GC-MS | 1-Hexanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - QTOF 7V, positive | splash10-000i-9000000000-34d8cf6a0a5f99d7b239 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - QTOF 10V, positive | splash10-000l-9000000000-93a8e902c6f20d518e6e | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - QTOF 15V, positive | splash10-0006-9000000000-817448b00815a05c099f | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - QTOF 17V, positive | splash10-0006-9000000000-bb995d565d8efee48a53 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - QTOF 20V, positive | splash10-0006-9000000000-9c2e3b526514227b5954 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - QTOF 23V, positive | splash10-0006-9000000000-ddd13faf0a10185ac38f | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - QTOF 25V, positive | splash10-0006-9000000000-29d21c96ea231fc20c2f | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - QTOF 27V, positive | splash10-0006-9000000000-cb2eaacaf54e58c3408b | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - QTOF 30V, positive | splash10-0006-9000000000-af41c3ef4b594956cc94 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - QTOF 33V, positive | splash10-0006-9000000000-88cf8122694ad634e9ba | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - QTOF 35V, positive | splash10-0006-9000000000-05a459922ab22eb5a749 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - QTOF 3V, positive | splash10-0006-9000000000-4dfbfb07af734375bb20 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - QTOF 4V, positive | splash10-0006-9000000000-67f1d2fb3dcd71e1f02c | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - QTOF 5V, positive | splash10-0006-9000000000-ac4cc1d63a02856aae86 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - QTOF 7V, positive | splash10-0006-9000000000-ad4885a4e0e7c3ce30d1 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - QTOF 10V, positive | splash10-0006-9000000000-46264fd40c3ba6acb30e | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - QTOF 15V, positive | splash10-0006-9000000000-db820e796357d6b2dd1e | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - QTOF 17V, positive | splash10-0006-9000000000-695b77a970e008201389 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - QTOF 20V, positive | splash10-0006-9000000000-8b4cec3d369d30b0fe83 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - QTOF 23V, positive | splash10-0006-9000000000-00882c5a71f3ac89f872 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - QTOF 25V, positive | splash10-0006-9000000000-df3f313f6cf901b9b25b | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - QTOF 27V, positive | splash10-0006-9000000000-ea330b0bdd832ab426cf | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - QTOF 30V, positive | splash10-0006-9000000000-42749ebd8ebeaa0ebb5c | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - QTOF 33V, positive | splash10-000f-9000000000-1ff1f3558a9db25d0067 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - QTOF 35V, positive | splash10-000f-9000000000-6ac31d169cdb4a253db7 | 2020-07-22 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum |
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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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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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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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Biological Effects and Interactions |
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Health Effects / Bioactivities | |
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Enzymes | |
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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 | |
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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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