| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:33:28 UTC |
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| Update date | 2017-01-19 02:36:41 UTC |
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| FoodComEx ID | PC000933 |
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| FoodDB Record | FDB028423 |
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| Chemical Information |
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| Name | 3-Methoxybenzenepropanoic acid |
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| Description | 3-Methoxybenzenepropanoic acid is a naturally occurring human metabolite, It is an organic acid and excreted in human urine (PMID: 8087979) [HMDB] |
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| CAS Number | 10516-71-9 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 3-(3-Methoxyphenyl)propanoate | hmdb | | 3-(3-Methoxyphenyl)propanoic acid | hmdb | | 3-(3-Methoxyphenyl)propionate | hmdb | | 3-(3-Methoxyphenyl)propionic acid | hmdb | | 3-(m-Methoxyphenyl)propionate | hmdb | | 3-(m-Methoxyphenyl)propionic acid | hmdb | | 3-Methoxybenzenepropanoate | hmdb | | 3-Methoxybenzenepropanoic acid | hmdb | | 3-Methoxybenzenepropionate | hmdb | | 3-Methoxybenzenepropionic acid | hmdb | | 3-Methoxydihydrocinnamate | hmdb | | 3-Methoxydihydrocinnamic acid | hmdb | | m-Methoxyhydrocinnamate | hmdb | | m-Methoxyhydrocinnamic acid | hmdb |
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| Chemical Formula | C10H12O3 |
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| IUPAC name | 3-(3-methoxyphenyl)propanoic acid |
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| InChI Identifier | InChI=1S/C10H12O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12) |
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| InChI Key | BJJQJLOZWBZEGA-UHFFFAOYSA-N |
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| Isomeric SMILES | COC1=CC=CC(CCC(O)=O)=C1 |
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| Average Molecular Weight | 180.2005 |
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| Monoisotopic Molecular Weight | 180.07864425 |
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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
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid
- Organic oxygen compound
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- 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 3 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 | F254 |
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| MetaSci | HMDB0011751 |
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| Sigma-Aldrich | HMDB0011751 |
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| Toronto Research Chemicals | M329433 |
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