| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:31:31 UTC |
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| Update date | 2017-01-19 02:36:30 UTC |
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| FoodComEx ID | PC000616 |
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| FoodDB Record | FDB022762 |
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| Chemical Information |
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| Name | 3-Phenylbutyric acid |
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| Description | Phenylbutyric acid is a metabolite occasionally isolated from biological samples (PMID 11043786; 6511847), and it is speculated that this is due to a pitfall in quantitative urinary organic acid analysis originated in the irreproducible adsorption to glass as a major cause of errors. (PMID 10384390) [HMDB] |
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| CAS Number | 4593-90-2 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| (RS)-3-Phenylbutanoate | hmdb | | (RS)-3-Phenylbutanoic acid | hmdb | | 3-Phenylbutanoate | hmdb | | 3-Phenylbutanoic acid | hmdb | | 3-Phenylbutirate | Generator | | 3-Phenylbutyrate | hmdb | | 3-Phenylbutyric acid | hmdb | | b-Methylbenzenepropanoate | hmdb | | b-Methylbenzenepropanoic acid | hmdb | | b-Methylhydrocinnamate | hmdb | | b-Methylhydrocinnamic acid | hmdb | | b-Phenyl-n-butyrate | hmdb | | b-Phenyl-n-butyric acid | hmdb | | b-Phenylbutyrate | hmdb | | b-Phenylbutyric acid | hmdb | | beta-Methylbenzenepropanoate | hmdb | | beta-Methylbenzenepropanoic acid | hmdb | | beta-Methylhydrocinnamate | hmdb | | beta-Methylhydrocinnamic acid | hmdb | | beta-Phenyl-n-butyrate | hmdb | | beta-Phenyl-n-butyric acid | hmdb | | beta-Phenylbutyrate | hmdb | | beta-Phenylbutyric acid | hmdb |
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| Chemical Formula | C10H12O2 |
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| IUPAC name | 3-phenylbutanoic acid |
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| InChI Identifier | InChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12) |
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| InChI Key | ZZEWMYILWXCRHZ-UHFFFAOYSA-N |
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| Isomeric SMILES | CC(CC(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 phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Phenylpropanoic acids |
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| Sub Class | Not Available |
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| Direct Parent | Phenylpropanoic acids |
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| Alternative Parents | |
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| Substituents | - 3-phenylpropanoic-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
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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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 1 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 | V5302 |
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