Showing Compound Card for Benzoic acid, 3-methyl (CDB005685)

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Record Information
Version1.0
Created at2020-04-27 16:45:27 UTC
Updated at2021-01-04 18:49:08 UTC
CannabisDB IDCDB005685
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameBenzoic acid, 3-methyl
Description3-Methyl-benzoic acid or 3-Methylbenzoic acid or m-Toluic acid, also known as m-Toluate or beta-Bethylbenzoate is a methylated derivative of benzoic acid in which the methyl substituent positioning at C-3 of the benzene ring. 3-Methyl-benzoic acid 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. 3-Methyl-benzoic acid is one of three isomers of methylbenzoic acid wherein the methyl group is substituted at C-2, C-3 and C-4 of the benzene ring. 3-Methylbenzoic acid exists as a yellowish or beige-yellow powder that is poorly water soluble. It has a floral, honey odour. Industrially, 3-Methylbenzoic acid serves as a precursor to DEET (N,N-diethyl-m-toluamide), the well-known insect repellent. 3-Methyl-benzoic acid is a constituent of marijuana (cannabis) smoke and is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
3-Toluic acidChEBI
beta-Bethylbenzoic acidChEBI
beta-Methylbenzoic acidChEBI
m-Toluylic acidChEBI
Meta-toluic acidChEBI
3-ToluateGenerator
b-BethylbenzoateGenerator
b-Bethylbenzoic acidGenerator
beta-BethylbenzoateGenerator
Β-bethylbenzoateGenerator
Β-bethylbenzoic acidGenerator
b-MethylbenzoateGenerator
b-Methylbenzoic acidGenerator
beta-MethylbenzoateGenerator
Β-methylbenzoateGenerator
Β-methylbenzoic acidGenerator
m-ToluylateGenerator
Meta-toluateGenerator
m-ToluateGenerator
3-Toluic acid, cadmium saltMeSH
3-Toluic acid, zinc saltMeSH
3-Toluic acid, barium saltMeSH
Chemical FormulaC8H8O2
Average Molecular Weight136.15
Monoisotopic Molecular Weight136.0524
IUPAC Name3-methylbenzoic acid
Traditional Nametoluic acid
CAS Registry Number99-04-7
SMILES
CC1=CC(=CC=C1)C(O)=O
InChI Identifier
InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)
InChI KeyGPSDUZXPYCFOSQ-UHFFFAOYSA-N
Chemical Taxonomy
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
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility2.53 g/lALOGPS
logP2.08ALOGPS
Predicted Properties
PropertyValueSource
logP2.08ALOGPS
logP2.14ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)4.08ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.36 m³·mol⁻¹ChemAxon
Polarizability14.11 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSBenzoic acid, 3-methyl, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014u-8900000000-7015f101c5959f74204cSpectrum
Predicted GC-MSBenzoic acid, 3-methyl, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00y3-9600000000-8e9fd4c150cf8f30adecSpectrum
Predicted GC-MSBenzoic acid, 3-methyl, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSBenzoic acid, 3-methyl, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ 10V, negativesplash10-001i-0900000000-2e6da1af866703bf67fb2020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ 20V, negativesplash10-0006-9300000000-ee3837248d808aa7f97d2020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ 30V, negativesplash10-0006-9200000000-66b07110678fca7da6b62020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ 40V, negativesplash10-0006-9200000000-b07a43b4db39556adc322020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - 60V, Negativesplash10-000f-9700000000-29db6686fd59bb79c2fc2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 45V, Negativesplash10-000l-4900000000-1353aec755647e9d8a792021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 15V, Negativesplash10-000i-2900000000-7c9979a2eb46d4c74c922021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-2900000000-2f74aca9a876fee28fa02017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014l-6900000000-ed8fdb8c8190c92180f22017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9100000000-ed9b5ca4d3cf8883a7c52017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-3900000000-95971366f89917865ea52017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000f-9500000000-c6aea683e00e9b2c8d302017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-e832c35d3527c20149342017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000f-9400000000-c1680c15328c4d88b72f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9200000000-bacdea7d68b903c2e8072021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-5671d4c535a6553aaf0d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9400000000-12de9ea5e10b09bcac982021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9100000000-ececfacf069048ee15da2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-512af9ca051fcc17c4902021-09-23View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0062810
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC07211
BioCyc IDCPD-8775
BiGG IDNot Available
Wikipedia LinkM-Toluic_acid
METLIN IDNot Available
PubChem Compound7418
PDB IDNot Available
ChEBI ID10589
References
General ReferencesNot Available