| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2015-10-09 22:31:46 UTC |
|---|
| Update date | 2017-01-19 02:36:31 UTC |
|---|
| FoodComEx ID | PC000650 |
|---|
| FoodDB Record | FDB022814 |
|---|
| Chemical Information |
|---|
| Name | 5-Phenylvaleric acid |
|---|
| Description | 5-Phenylvaleric acid is a Pentanoic acid of bacterial origin, occasionally found in human biofluids. (PMID 9389332) [HMDB] |
|---|
| CAS Number | 2270-20-4 |
|---|
| Structure | |
|---|
| Synonyms | | Synonym | Source |
|---|
| 5-Phenyl Valeric acid | hmdb | | 5-Phenyl-pentanoate | hmdb | | 5-Phenyl-pentanoic acid | hmdb | | 5-Phenylpentanoate | hmdb | | 5-Phenylpentanoic acid | hmdb | | 5-Phenylvalerate | hmdb | | 5-Phenzylvaleric acid | hmdb | | Benzenepentanoate | hmdb | | Benzenepentanoic acid | hmdb | | Benzenepentanoic-acid | ChEBI | | delta-Phenylvalerate | Generator | | delta-Phenylvaleric acid | ChEBI | | Phenylpentanoate | hmdb | | Phenylpentanoic acid | hmdb | | Phenylvalerate | Generator | | Phenylvaleric acid | hmdb | | δ-phenylvalerate | Generator | | δ-phenylvaleric acid | Generator |
|
|---|
| Chemical Formula | C11H14O2 |
|---|
| IUPAC name | 5-phenylpentanoic acid |
|---|
| InChI Identifier | InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13) |
|---|
| InChI Key | BYHDDXPKOZIZRV-UHFFFAOYSA-N |
|---|
| Isomeric SMILES | OC(=O)CCCCC1=CC=CC=C1 |
|---|
| Average Molecular Weight | 178.2277 |
|---|
| Monoisotopic Molecular Weight | 178.099379692 |
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Fatty Acyls |
|---|
| Sub Class | Fatty acids and conjugates |
|---|
| Direct Parent | Medium-chain fatty acids |
|---|
| Alternative Parents | |
|---|
| Substituents | - Medium-chain fatty acid
- Benzenoid
- Monocyclic benzene moiety
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic homomonocyclic compound
|
|---|
| Molecular Framework | Aromatic homomonocyclic compounds |
|---|
| External Descriptors | |
|---|
| Physico-Chemical Properties - Experimental |
|---|
| Property | Value | Reference |
|---|
| Experimental logP | Not Available | |
|---|
| Experimental Water Solubility | Not Available | |
|---|
| Melting Point | Not Available | |
|---|
|
| 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 1 g |
|---|
| Delivery Time | Not Available |
|---|
| Storage Form | solid |
|---|
| Storage Conditions | -80°C |
|---|
| Stability | Not Available |
|---|
| Purity | Not Available |
|---|
| Spectra |
|---|
| Spectral Data Upon Request | Not Available |
|---|
| Provider Information |
|---|
|
| Commercial Vendors |
|---|
| AKSci | 1396AB |
|---|
| MetaSci | HMDB0002043 |
|---|
| Tokyo Chemical Industry | HMDB0002043 |
|---|
