| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:29:45 UTC |
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| Update date | 2017-01-19 02:36:19 UTC |
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| FoodComEx ID | PC000303 |
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| FoodDB Record | FDB021954 |
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| Chemical Information |
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| Name | 2-Phenylbutyric acid |
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| Description | 2-Phenylbutyric acid is used as an anticholesteremic. [HMDB] |
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| CAS Number | 90-27-7 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| (RS)-2-Phenylbutanoate | hmdb | | (RS)-2-Phenylbutanoic acid | hmdb | | 2-Phenylbutanoate | hmdb | | 2-Phenylbutanoic acid | hmdb | | 2-Phenylbutyrate | hmdb | | 2-Phenylbutyric acid | hmdb | | a-Ethyl-a-toluate | hmdb | | a-Ethyl-a-toluic acid | hmdb | | a-Ethylbenzeneacetate | hmdb | | a-Ethylbenzeneacetic acid | hmdb | | a-Ethylphenylacetate | hmdb | | a-Ethylphenylacetic acid | hmdb | | a-Phenylbutyrate | hmdb | | a-Phenylbutyric acid | hmdb | | alpha-Ethyl-alpha-toluate | hmdb | | alpha-Ethyl-alpha-toluic acid | hmdb | | alpha-Ethylbenzeneacetate | hmdb | | alpha-Ethylbenzeneacetic acid | hmdb | | alpha-Ethylphenylacetate | hmdb | | alpha-Ethylphenylacetic acid | hmdb | | alpha-Phenylbutyrate | hmdb | | alpha-Phenylbutyric acid | hmdb |
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| Chemical Formula | C10H12O2 |
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| IUPAC name | 2-phenylbutanoic acid |
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| InChI Identifier | InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12) |
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| InChI Key | OFJWFSNDPCAWDK-UHFFFAOYSA-N |
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| Isomeric SMILES | CCC(C(O)=O)C1=CC=CC=C1 |
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| Average Molecular Weight | 164.2011 |
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| Monoisotopic Molecular Weight | 164.083729628 |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Phenylpropanes |
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| Direct Parent | Phenylpropanes |
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| Alternative Parents | |
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| Substituents | - Phenylpropane
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | |
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| Physico-Chemical Properties - Experimental |
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| Property | Value | Reference |
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| Experimental logP | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Melting Point | Not Available | |
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| Foods of Origin |
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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Production Data |
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| Production Method | commercial |
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| Production Method Reference | Not Available |
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| Production Method Reference File | Not Available |
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| Quantity Available | Production upon request, up to 2 g |
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| Delivery Time | Not Available |
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| Storage Form | solid |
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| Storage Conditions | -80°C |
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| Stability | Not Available |
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| Purity | Not Available |
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| Spectra |
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| Spectral Data Upon Request | Not Available |
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| Provider Information |
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| Commercial Vendors |
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| AKSci | A126 |
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| AKSci | J93838 |
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| AKSci | HMDB0000329 |
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| MetaSci | HMDB0000329 |
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| Toronto Research Chemicals | P319600 |
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