Record Information
Version1.0
Creation date2020-04-03 16:42:26 UTC
Update date2020-04-03 16:42:28 UTC
Primary IDFDB098186
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methylbenzoic acid
Description2-Methylbenzoic acid, also known as 2-toluic acid or O-methylbenzoate, belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group. 2-Methylbenzoic acid has been detected, but not quantified in, milk (cow). This could make 2-methylbenzoic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Methylbenzoic acid.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
2-Toluic acidChEBI
O-Toluylic acidChEBI
Orthotoluic acidChEBI
O-MethylbenzoateKegg
O-Toluic acidKegg
2-ToluateGenerator
O-ToluylateGenerator
OrthotoluateGenerator
O-Methylbenzoic acidGenerator
O-ToluateGenerator
2-MethylbenzoateGenerator
2-Toluic acid, cadmium saltHMDB
2-Toluic acid, sodium salt, 11C-labeledHMDB
2-Methylbenzoic acidChEBI
Predicted Properties
PropertyValueSource
Water Solubility3.02 g/LALOGPS
logP2.03ALOGPS
logP2.14ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)3.96ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.36 m³·mol⁻¹ChemAxon
Polarizability13.95 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H8O2
IUPAC name2-methylbenzoic acid
InChI IdentifierInChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)
InChI KeyZWLPBLYKEWSWPD-UHFFFAOYSA-N
Isomeric SMILESCC1=C(C=CC=C1)C(O)=O
Average Molecular Weight136.1479
Monoisotopic Molecular Weight136.0524295
Classification
Description Belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acids
Alternative Parents
Substituents
  • Benzoic acid
  • Benzoyl
  • Toluene
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2-Methylbenzoic acid, non-derivatized, GC-MS Spectrumsplash10-00ko-9400000000-3ea21e5a2da3e36feaa4Spectrum
GC-MS2-Methylbenzoic acid, non-derivatized, GC-MS Spectrumsplash10-00kf-3910000000-9eadfe119d06c5ce7a2eSpectrum
GC-MS2-Methylbenzoic acid, non-derivatized, GC-MS Spectrumsplash10-00kf-3900000000-a3c1bae2837699c09729Spectrum
GC-MS2-Methylbenzoic acid, non-derivatized, GC-MS Spectrumsplash10-00ko-9400000000-3ea21e5a2da3e36feaa4Spectrum
GC-MS2-Methylbenzoic acid, non-derivatized, GC-MS Spectrumsplash10-00kf-3910000000-9eadfe119d06c5ce7a2eSpectrum
GC-MS2-Methylbenzoic acid, non-derivatized, GC-MS Spectrumsplash10-00kf-3900000000-a3c1bae2837699c09729Spectrum
Predicted GC-MS2-Methylbenzoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00ku-6900000000-7b91036553046ede2f1aSpectrum
Predicted GC-MS2-Methylbenzoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00y3-9610000000-54072ddd27062657e60fSpectrum
Predicted GC-MS2-Methylbenzoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Methylbenzoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-000i-0900000000-d28bc3a7edeb358c7270Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0006-9100000000-bbf58a509b4337ff093fSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0006-9100000000-a047fe202a87250f551cSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-000x-9000000000-7532f7bbbadf3d72cc82Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-6070bdb4c09a501c042fSpectrum
MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-0006-9100000000-22194e34cc23ee7c72abSpectrum
MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-0006-9100000000-baca35e1dfdc2f237b45Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-c75cdc962af20d57cd7bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014r-1900000000-04a06e806e5b5ffb4339Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-016r-9100000000-033e7c18f3dec69e1c6cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-3900000000-7208577161cc27a2b7ecSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000f-9500000000-a07ab7fb94ed540a362dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-f6d6c60d56607d325e08Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014l-6900000000-1bd11c4205e7630504afSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kf-9300000000-778358cd7b815f46b208Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9000000000-04f6c3a5c5e28c992fafSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-5671d4c535a6553aaf0dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-5671d4c535a6553aaf0dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-d4d2c47f972429f0dd88Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference