Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:38 UTC |
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Update date | 2015-07-20 23:14:38 UTC |
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Primary ID | FDB015078 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Octyl heptanoate |
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Description | Flavouring ingredient |
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CAS Number | 5132-75-2 |
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Structure | |
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Synonyms | Synonym | Source |
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Octyl heptanoic acid | Generator | FEMA 2810 | HMDB | Heptanoic acid, octyl ester | HMDB | Octyl enanthate | HMDB | Octyl heptoate | HMDB | Octyl heptylate | HMDB | Octyl heptanoate | db_source |
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Predicted Properties | |
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Chemical Formula | C15H30O2 |
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IUPAC name | octyl heptanoate |
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InChI Identifier | InChI=1S/C15H30O2/c1-3-5-7-9-10-12-14-17-15(16)13-11-8-6-4-2/h3-14H2,1-2H3 |
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InChI Key | XAZROQGRFWCMBU-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCCCCCOC(=O)CCCCCC |
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Average Molecular Weight | 242.3975 |
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Monoisotopic Molecular Weight | 242.224580204 |
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Classification |
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Description | belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. |
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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 alcohol esters |
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Direct Parent | Fatty alcohol esters |
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Alternative Parents | |
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Substituents | - Fatty alcohol ester
- Fatty acid ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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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 74.33%; H 12.47%; O 13.20% | DFC |
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Melting Point | Mp -21.5° | DFC |
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Boiling Point | Bp 291° | DFC |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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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 | d20 0.85 | DFC |
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Refractive Index | n20D 1.4349 | DFC |
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Spectra |
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Spectra | |
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External Links |
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ChemSpider ID | 454746 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 521326 |
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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 | HMDB36220 |
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CRC / DFC (Dictionary of Food Compounds) ID | HJC69-S:JYB63-E |
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EAFUS ID | 2793 |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | rw1033371 |
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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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fruity |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| fatty |
- 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 | Not Available |
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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 | |
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