| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:30:11 UTC |
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| Update date | 2017-01-19 02:36:21 UTC |
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| FoodComEx ID | PC000365 |
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| FoodDB Record | FDB008271 |
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| Chemical Information |
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| Name | 3-Phenylpropanoic acid |
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| Description | Hydrocinnamic acid is an analogue of phenylalanine. It is a substrate of the enzyme oxidoreductases [EC 1.14.12.-] in the pathway phenylalanine metabolism (KEGG). 3-Phenylpropanoic acid is found in many foods, some of which are purple laver, quinoa, custard apple, and conch. |
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| CAS Number | 501-52-0 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 3-Phenyl-N-propionate | biospider | | 3-Phenyl-N-propionic acid | biospider | | 3-Phenyl-propionate | Generator | | 3-Phenyl-propionic acid | biospider | | 3-Phenylpropanoate | biospider | | 3-Phenylpropionate | biospider | | 3-Phenylpropionic acid | biospider | | 3-Phenylpropionsaeure | ChEBI | | 3PP | ChEBI | | b-Phenylpropionate | biospider | | b-Phenylpropionic acid | biospider | | Benzenepropanoic acid | biospider | | Benzenepropanoic acid, 9CI | db_source | | Benzenepropionate | biospider | | Benzenepropionic acid | biospider | | Benzylacetate | Generator | | Benzylacetic acid | db_source | | beta-Phenylpropioic acid | biospider | | beta-Phenylpropionate | biospider | | beta-Phenylpropionic acid | biospider | | Dihydrocinnamate | biospider | | Dihydrocinnamic acid | db_source | | Homotoluic acid | db_source | | Hydrocinnamate | biospider | | Hydrocinnamic acid | db_source | | Hydrozimtsaeure | ChEBI | | omega-Phenylpropanoate | biospider | | omega-Phenylpropanoic acid | biospider | | Phenyl propionic acid | biospider | | Phenylpropanoate | biospider | | Phenylpropanoic acid | biospider | | Phenylpropionic acid | biospider | | w-Phenylpropanoate | biospider | | w-Phenylpropanoic acid | biospider | | β-phenylpropionate | Generator | | β-phenylpropionic acid | Generator |
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| Chemical Formula | C9H10O2 |
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| IUPAC name | 3-phenylpropanoic acid |
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| InChI Identifier | InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) |
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| InChI Key | XMIIGOLPHOKFCH-UHFFFAOYSA-N |
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| Isomeric SMILES | OC(=O)CCC1=CC=CC=C1 |
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| Average Molecular Weight | 150.1745 |
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| Monoisotopic Molecular Weight | 150.068079564 |
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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 | |
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| Physico-Chemical Properties - Experimental |
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| Property | Value | Reference |
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| Experimental logP | 1.84 | HANSCH,C ET AL. (1995) |
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| Experimental Water Solubility | 5.9 mg/mL at 20 oC | YALKOWSKY,SH & DANNENFELSER,RM (1992) |
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| Melting Point | Mp 48.5° | DFC |
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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 8 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 | A327 |
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| AKSci | J20112 |
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| AKSci | J91331 |
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| MetaSci | HMDB0000764 |
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| Sigma-Aldrich | HMDB0000764 |
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| Toronto Research Chemicals | H714595 |
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