| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2015-10-09 22:30:20 UTC |
|---|
| Update date | 2017-01-19 02:36:21 UTC |
|---|
| FoodComEx ID | PC000377 |
|---|
| FoodDB Record | FDB008200 |
|---|
| Chemical Information |
|---|
| Name | Ethyl heptanoate |
|---|
| Description | Found in fruits, e.g. apple, apricot, grapefruit, strawberry etcand is also present in pea, Parmesan cheese, butter, fish oil, hop oil, wine, Bantu beer, apple brandy. Flavouring agent; used in fruit aroma compositions
Oenanthic ether is an odorous substance (ester) (PMID 15474656) present in human sweat (PMID 8887339). |
|---|
| CAS Number | 106-30-9 |
|---|
| Structure | |
|---|
| Synonyms | | Synonym | Source |
|---|
| Aether oenanthicus | biospider | | Cognac oil | biospider | | Enanthic acid ethyl ester | biospider | | Enanthylic ether | biospider | | Ethyl enantate | biospider | | Ethyl enanthate | biospider | | Ethyl ester of heptanoic acid | biospider | | Ethyl heptanoate | db_source | | Ethyl heptanoic acid | biospider | | Ethyl heptoate | biospider | | Ethyl heptoic acid | biospider | | Ethyl heptylate | biospider | | Ethyl n-heptanoate | biospider | | Ethyl n-heptanoic acid | biospider | | Ethyl oenanthate | biospider | | Ethyl oenanthylate | biospider | | FEMA 2437 | db_source | | Grape oil | biospider | | Heptanoic acid ethyl ester | biospider | | Heptanoic acid, ethyl ester | biospider | | Oenanthic ether | biospider | | Oleum vitis viniferae | biospider | | Wine oil | biospider |
|
|---|
| Chemical Formula | C9H18O2 |
|---|
| IUPAC name | ethyl heptanoate |
|---|
| InChI Identifier | InChI=1S/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3 |
|---|
| InChI Key | TVQGDYNRXLTQAP-UHFFFAOYSA-N |
|---|
| Isomeric SMILES | CCCCCCC(=O)OCC |
|---|
| Average Molecular Weight | 158.238 |
|---|
| Monoisotopic Molecular Weight | 158.13067982 |
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Fatty Acyls |
|---|
| Sub Class | Fatty acid esters |
|---|
| Direct Parent | Fatty acid esters |
|---|
| Alternative Parents | |
|---|
| Substituents | - 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
|
|---|
| Molecular Framework | Aliphatic acyclic compounds |
|---|
| External Descriptors | |
|---|
| Physico-Chemical Properties - Experimental |
|---|
| Property | Value | Reference |
|---|
| Experimental logP | Not Available | |
|---|
| Experimental Water Solubility | 0.29 mg/mL at 25 oC | SUZUKI,T (1991) |
|---|
| Melting Point | Fp -66.1° | DFC |
|---|
|
| Foods of Origin |
|---|
| Food | Content Range | Average | Reference |
|---|
| Food | | | Reference |
|---|
|
| Production Data |
|---|
| Production Method | commercial |
|---|
| Production Method Reference | Not Available |
|---|
| Production Method Reference File | Not Available |
|---|
| Quantity Available | Production upon request, up to 50 mg |
|---|
| Delivery Time | Not Available |
|---|
| Storage Form | liquid |
|---|
| Storage Conditions | -80°C |
|---|
| Stability | Not Available |
|---|
| Purity | Not Available |
|---|
| Spectra |
|---|
| Spectral Data Upon Request | Not Available |
|---|
| Provider Information |
|---|
|
| Commercial Vendors |
|---|
| AKSci | U094 |
|---|
| Toronto Research Chemicals | H998460 |
|---|
