Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:15 UTC |
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Update date | 2020-09-17 15:35:52 UTC |
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Primary ID | FDB012583 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 1-Octanol |
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Description | Octanol, also known as capryl alcohol, 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. Thus, octanol is considered to be a fatty alcohol lipid molecule. Octanol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Octanol occurs naturally in the form of esters in some essential oils. The distribution of a compound between water and octanol is used to calculate the partition coefficient (logP) of that molecule. Water/octanol partitioning is a good approximation of the partitioning between the cytosol and lipid membranes of living systems. Octanol is a colorless, slightly viscous liquid used as a defoaming or wetting agent. It is also used as a solvent for protective coatings, waxes, and oils, and as a raw material for plasticizers. |
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CAS Number | 111-87-5 |
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Structure | |
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Synonyms | Synonym | Source |
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1-Hydroxyoctane | ChEBI | 1-Octanol | ChEBI | 1-Oktanol | ChEBI | Capryl alcohol | ChEBI | Caprylic alcohol | ChEBI | N-Heptyl carbinol | ChEBI | N-Octan-1-ol | ChEBI | Primary octyl alcohol | ChEBI | 2-Capryl alcohol | HMDB | 2-Octanol | HMDB | 2-Octanol ~99% | HMDB | Alcohol C-8 | HMDB | Alfol 8 | HMDB | DL-2-Octanol | HMDB | Dytol m-83 | HMDB | Emery 3322 | HMDB | Emery 3324 | HMDB | Epal 8 | HMDB | Heptyl carbinol | HMDB | Hexyl methyl carbinol | HMDB | Lorol 20 | HMDB | Lorol C8 | HMDB | N-Octanol | HMDB, MeSH | N-Octyl alcohol | HMDB, MeSH | N-Octyl-alcohol | HMDB | Octan-1-ol | HMDB | Octan-2-ol | HMDB | Octan-2-ol 98+ % | HMDB | Octilin | HMDB | Octyl alcohol | HMDB | Octyl alcohol normal-primary | HMDB | Octyl-alcohol | HMDB | Prim-N-octyl alcohol | HMDB | Sipol L8 | HMDB | 1 Octanol | MeSH, HMDB | N Octanol | MeSH, HMDB | Alcohol, N-octyl | MeSH, HMDB | N Octyl alcohol | MeSH, HMDB | 1-Octyl alcohol | biospider | Alcohol, n-octyl | biospider | FEMA 2800 | db_source | n-Capryl alcohol | biospider | n-Caprylic alcohol | biospider | n-Octan-1-ol | biospider | n-Octanol | biospider | n-Octyl alcohol | db_source |
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Predicted Properties | |
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Chemical Formula | C8H18O |
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IUPAC name | octan-1-ol |
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InChI Identifier | InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3 |
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InChI Key | KBPLFHHGFOOTCA-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCCCCCO |
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Average Molecular Weight | 130.2279 |
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Monoisotopic Molecular Weight | 130.135765198 |
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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 | Biological role: Industrial application: |
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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 73.78%; H 13.93%; O 12.29% | DFC |
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Melting Point | Mp -16.7° | DFC |
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Boiling Point | Bp19 98° | DFC |
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Experimental Water Solubility | 0.54 mg/mL at 25 oC | BARTON,AFM (1984) |
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Experimental logP | 3.00 | 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 | d204 0.83 | DFC |
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Refractive Index | n20D 1.4295 | DFC |
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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) | splash10-0a4l-9000000000-488fab659a66bd1eec35 | 2015-03-01 | View Spectrum | GC-MS | 1-Octanol, 1 TMS, GC-MS Spectrum | splash10-000i-5900000000-59b9ec306348e1865f09 | Spectrum | GC-MS | 1-Octanol, non-derivatized, GC-MS Spectrum | splash10-0a4l-9000000000-526bd5ff898735941865 | Spectrum | GC-MS | 1-Octanol, non-derivatized, GC-MS Spectrum | splash10-0a4l-9000000000-ed86628388cb3c552567 | Spectrum | GC-MS | 1-Octanol, non-derivatized, GC-MS Spectrum | splash10-0a5c-9000000000-c3c8bc3975b42de9ece6 | Spectrum | GC-MS | 1-Octanol, non-derivatized, GC-MS Spectrum | splash10-00di-9100000000-6cd9a9930b3570fde113 | Spectrum | GC-MS | 1-Octanol, non-derivatized, GC-MS Spectrum | splash10-052f-9000000000-d1965ae83320e5d704c6 | Spectrum | GC-MS | 1-Octanol, non-derivatized, GC-MS Spectrum | splash10-0a4l-9000000000-202f21207fb4ff7503db | Spectrum | GC-MS | 1-Octanol, non-derivatized, GC-MS Spectrum | splash10-000i-5900000000-59b9ec306348e1865f09 | Spectrum | Predicted GC-MS | 1-Octanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0adl-9100000000-a930b6a3804a9883c10f | Spectrum | Predicted GC-MS | 1-Octanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-9300000000-c58c4bbfb3414d4a8b30 | Spectrum | Predicted GC-MS | 1-Octanol, 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 - EI-B (HITACHI RMU-6M) , Positive | splash10-0a4l-9000000000-6c24a195ead52015ab15 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positive | splash10-0a4l-9000000000-ed86628388cb3c552567 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI M-80) , Positive | splash10-0a5c-9000000000-9f096bbb3c502edd6f29 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - CI-B (HITACHI M-80) , Positive | splash10-00di-9100000000-27b72e14fa035483f4ca | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive | splash10-052f-9000000000-06bff4e0fa2b050c87a1 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - EI-B (SHIMADZU QP-1000) , Positive | splash10-0a4l-9000000000-202f21207fb4ff7503db | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 35V, Positive | splash10-0229-9100000000-ac105c7dff275f3416fb | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03e9-1900000000-24bea4a886c175a4355e | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-4900000000-e8fd8c818d3998e31c15 | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-337bc59106cf15871c39 | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-1900000000-2bbe09d1183f75a99bfa | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-4900000000-f76124d46e991899a0f7 | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01r5-9200000000-45e96ca8f6fcb45305f4 | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0btc-9100000000-b89aebf429b1da80e4b9 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052f-9000000000-132eb2286d5aef793051 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-6ab78da72da9f9a3edbf | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0900000000-aaa4ad827ef171a5b04a | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-1900000000-55c123bd3a973826b51b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9000000000-4a26cf419368821c5f09 | 2021-09-22 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental) | | Spectrum | 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, CDCl3, experimental) | | Spectrum | 2D NMR | [1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | | Spectrum |
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External Links |
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ChemSpider ID | 932 |
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ChEMBL ID | CHEMBL26215 |
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KEGG Compound ID | C00756 |
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Pubchem Compound ID | 957 |
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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 | HMDB01183 |
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CRC / DFC (Dictionary of Food Compounds) ID | HJC69-S:HJC69-S |
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EAFUS ID | 2754 |
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Dr. Duke ID | N-OCTANOL|OCTANOL|OCTAN-1-OL|1-OCTANOL|N-OCTYL-ALCOHOL |
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BIGG ID | Not Available |
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KNApSAcK ID | C00001264 |
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HET ID | OC9 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | 111-87-5 |
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GoodScent ID | rw1021071 |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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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 | Not Available |
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Enzymes | Not Available |
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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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chemical |
- 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
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- 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
| burnt |
- 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
| waxy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| green |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| orange |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| aldehydic |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| rose |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| mushroom |
- 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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