Record Information
Version1.0
Creation date2015-10-09 22:31:29 UTC
Update date2017-01-19 02:36:30 UTC
FoodComEx IDPC000603
FoodDB RecordFDB022916
Chemical Information
Name3-Methylphenylacetic acid
Description3-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 Number621-36-3
Structure
Thumb
Synonyms
SynonymSource
(3-Methylphenyl)acetatehmdb
(3-Methylphenyl)acetic acidhmdb
3-Methylphenylacetatehmdb
3-Tolylacetatehmdb
3-Tolylacetic acidhmdb
m-Methylphenylacetatehmdb
m-Methylphenylacetic acidhmdb
m-Tolyl-acetateGenerator
m-Tolylacetatehmdb
M-Tolylacetic acidhmdb
Chemical FormulaC9H10O2
IUPAC name2-(3-methylphenyl)acetic acid
InChI IdentifierInChI=1S/C9H10O2/c1-7-3-2-4-8(5-7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChI KeyGJMPSRSMBJLKKB-UHFFFAOYSA-N
Isomeric SMILESCC1=CC(CC(O)=O)=CC=C1
Average Molecular Weight150.1745
Monoisotopic Molecular Weight150.068079564
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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassToluenes
Direct ParentToluenes
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 FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
PropertyValueReference
Experimental logPNot Available
Experimental Water SolubilityNot Available
Melting PointNot Available
Foods of Origin
FoodContent Range AverageReference
FoodReference
Production Data
Production Methodcommercial
Production Method ReferenceNot Available
Production Method Reference FileNot Available
Quantity AvailableProduction upon request, up to 1 g
Delivery TimeNot Available
Storage Formsolid
Storage Conditions-80°C
StabilityNot Available
PurityNot Available
Spectra
Spectral Data Upon RequestNot Available
Provider Information
Contact NameContact InstitutionContact Email
Rosa Vazquez Fresnovazquezf@ualberta.ca
Commercial Vendors
AKSci L551