3,4-Dimethylbenzoic acid (CHEM026918)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:19:27 UTC
Update Date2016-11-09 01:18:21 UTC
Accession NumberCHEM026918
Identification
Common Name3,4-Dimethylbenzoic acid
ClassSmall Molecule
DescriptionA dimethylbenzoic acid in which the two methyl groups are located at positions 3 and 4.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Carboxy-3,4-dimethylbenzeneChEBI
3,4-DimethylbenzoateGenerator
Chemical FormulaC9H10O2
Average Molecular Mass150.175 g/mol
Monoisotopic Mass150.068 g/mol
CAS Registry Number619-04-5
IUPAC Name3,4-dimethylbenzoic acid
Traditional Name3,4-dimethylbenzoic acid
SMILESCC1=C(C)C=C(C=C1)C(O)=O
InChI IdentifierInChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11)
InChI KeyOPVAJFQBSDUNQA-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
  • O-xylene
  • Xylene
  • Benzoyl
  • 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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.78 g/LALOGPS
logP2.28ALOGPS
logP2.66ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)4.27ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity43.4 m³·mol⁻¹ChemAxon
Polarizability16.15 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0zgi-2900000000-80eb1dd309058448739cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-05gi-9540000000-dd6cb0d165c5e6ca06caSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 2V, negativesplash10-0002-0900000000-fadbc0c62061c2e09477Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 2V, negativesplash10-0002-0900000000-b038961ede38d1c8d4e1Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 3V, negativesplash10-0002-0900000000-198e824f91c327b081fdSpectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 3V, negativesplash10-052b-0900000000-963285484eb6bef9ec59Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 4V, negativesplash10-0a4j-0900000000-e76cad5bdc148adcaad6Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 5V, negativesplash10-0a4i-0900000000-cf6a9c58c766ce99168cSpectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 6V, negativesplash10-0a4i-0900000000-7a04f8ceeb71dfe883eaSpectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 10V, negativesplash10-0a4i-0900000000-bd45484b2007c28fadc2Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 10V, negativesplash10-004i-9000000000-8c963d0a5e5187bda7afSpectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 0V, positivesplash10-0udi-0900000000-aa68ff00ecb8cf48e370Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-0udi-0900000000-2fb9bf768b13527547d0Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-0udi-0900000000-98c8a3073d2bb0c950d7Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-0zfr-0900000000-84ec3fb159d902048a44Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-0pb9-0900000000-5b1fa52d590c8c846fccSpectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 3V, positivesplash10-0a4i-0900000000-381998616392043e4a17Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 3V, positivesplash10-0a4i-0900000000-5981a5161f24a0f4b93fSpectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 3V, positivesplash10-0a4i-0900000000-95bf2476e7cc7f8b6254Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 4V, positivesplash10-0a4i-1900000000-6ea7be4a18f689cb7836Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 5V, positivesplash10-0a4i-3900000000-57fb9272bc971dfa86bfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ue9-0900000000-732d9a4dd1b2cd801745Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053r-0900000000-fbbe91357c205eb166c5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9800000000-e3ac5a01ad52d17c8ca7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-5ef22341afc38c8fa110Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4j-0900000000-45d060e81db537ec43f3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-4900000000-1b5a814b00cb65f17e1bSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0002237
FooDB IDFDB008869
Phenol Explorer IDNot Available
KNApSAcK IDC00058147
BiGG IDNot Available
BioCyc IDNot Available
METLIN ID6565
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID11576
ChEBI ID64818
PubChem Compound ID12073
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=8170375
2. Mizorogi, Tsutomu; Nakayama, Mikitake. Di- or trimethylbenzoic acid. Jpn. Tokkyo Koho (1971), 3 pp.
3. Mizorogi, Tsutomu; Nakayama, Mikitake. Di- or trimethylbenzoic acid. Jpn. Tokkyo Koho (1971), 3 pp.
4. Kostrzewski P, Wiaderna-Brycht A, Czerski B: Biological monitoring of experimental human exposure to trimethylbenzene. Sci Total Environ. 1997 Jun 20;199(1-2):73-81.
5. Kostrzewski P, Wiaderna-Brycht A, Czerski B: [Determination of dimethylbenzoic acid isomers in urine by gas chromatography]. Med Pr. 1994;45(1):37-44.