| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2015-10-09 22:31:29 UTC |
|---|
| Update date | 2017-01-19 02:36:30 UTC |
|---|
| FoodComEx ID | PC000603 |
|---|
| FoodDB Record | FDB022916 |
|---|
| Chemical Information |
|---|
| Name | 3-Methylphenylacetic acid |
|---|
| Description | 3-Methylphenylacetic acid is a hydroaromatic dicarboxylic acids excreted in the urine as metabolite of tolueneacetic acid (PMID 13548876), itself a metabolite of common herbicides (PMID 6660505) [HMDB] |
|---|
| CAS Number | 621-36-3 |
|---|
| Structure | |
|---|
| Synonyms | | Synonym | Source |
|---|
| (3-Methylphenyl)acetate | hmdb | | (3-Methylphenyl)acetic acid | hmdb | | 3-Methylphenylacetate | hmdb | | 3-Tolylacetate | hmdb | | 3-Tolylacetic acid | hmdb | | m-Methylphenylacetate | hmdb | | m-Methylphenylacetic acid | hmdb | | m-Tolyl-acetate | Generator | | m-Tolylacetate | hmdb | | M-Tolylacetic acid | hmdb |
|
|---|
| Chemical Formula | C9H10O2 |
|---|
| IUPAC name | 2-(3-methylphenyl)acetic acid |
|---|
| InChI Identifier | InChI=1S/C9H10O2/c1-7-3-2-4-8(5-7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11) |
|---|
| InChI Key | GJMPSRSMBJLKKB-UHFFFAOYSA-N |
|---|
| Isomeric SMILES | CC1=CC(CC(O)=O)=CC=C1 |
|---|
| Average Molecular Weight | 150.1745 |
|---|
| Monoisotopic Molecular Weight | 150.068079564 |
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Benzenoids |
|---|
| Class | Benzene and substituted derivatives |
|---|
| Sub Class | Toluenes |
|---|
| Direct Parent | Toluenes |
|---|
| Alternative Parents | |
|---|
| Substituents | - Toluene
- 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 | Not Available |
|---|
| 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 | L551 |
|---|
