| 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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| 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 - 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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| Food Biomarker Ontology | Not Available |
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| VMH 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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