1,2,3-Trimethylbenzene (CHEM012625)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:58:55 UTC
Update Date2016-11-09 01:14:37 UTC
Accession NumberCHEM012625
Identification
Common Name1,2,3-Trimethylbenzene
ClassSmall Molecule
DescriptionA trimethylbenzene carrying methyl groups at positions 1, 2 and 3. It has been found in Centaurium erythraea.
Contaminant Sources
  • FooDB Chemicals
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • Sludge Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
HemellitolChEBI
HemimellitolChEBI
HemimelliteneChEBI
Chemical FormulaC9H12
Average Molecular Mass120.192 g/mol
Monoisotopic Mass120.094 g/mol
CAS Registry Number526-73-8
IUPAC Name1,2,3-trimethylbenzene
Traditional Name1,2,3-trimethylbenzene
SMILESCC1=CC=CC(C)=C1C
InChI IdentifierInChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3
InChI KeyFYGHSUNMUKGBRK-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • 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 Solubility0.079 g/LALOGPS
logP3.63ALOGPS
logP3.51ChemAxon
logS-3.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41.18 m³·mol⁻¹ChemAxon
Polarizability14.96 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-0900000000-efe82e901f88e2397487Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-00di-0900000000-40ecbbb508b8b022f78dSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-4900000000-82bebdcf0868386b88dbSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-2900000000-4249969893bf07e58bb1Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-00di-0900000000-9945be0d63dac3143358Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-0900000000-efe82e901f88e2397487Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-00di-0900000000-40ecbbb508b8b022f78dSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-4900000000-82bebdcf0868386b88dbSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-2900000000-4249969893bf07e58bb1Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-00di-0900000000-9945be0d63dac3143358Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-6900000000-7497a8f53897f14cd3f6Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-84665ad8e417cd5c3c6eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1900000000-f3b880efa2d189ad22dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zmi-9300000000-4526785e0974887f2331Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-364d74a767355bac422bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-bad80091043871bb4702Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-4900000000-96ca2cd3fe1b04e09ac5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1900000000-44355cb462a3161d65f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00mo-9100000000-831e64ea6dad6547ba64Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9100000000-de92d53aa816f86a5d80Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-794ffb5dd5f7d8f3ef50Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-9a88b994768feba6ee26Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-1900000000-47acabbb26bb09a36a26Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
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 IDHMDB0059901
FooDB IDFDB005814
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link1,2,3-Trimethylbenzene
Chemspider ID10236
ChEBI ID34037
PubChem Compound ID10686
Kegg Compound IDC14518
YMDB IDYMDB16014
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10028199
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=11109746
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=1129786
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=22349896
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=23365607
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=9117193
7. Wiaderna D, Gralewicz S, Tomas T: Behavioural changes following a four-week inhalation exposure to hemimellitene (1,2,3-trimethylbenzene) in rats. Int J Occup Med Environ Health. 1998;11(4):319-34.
8. Tsujimoto Y, Noda T, Shimizu M, Moriwaki H, Tanaka M: Identification of the dimethylbenzyl mercapturic acid in urine of rats treated with 1,2,3-trimethylbenzene. Chemosphere. 1999 Aug;39(5):725-30.
9. Korsak Z, Stetkiewicz J, Majcherek W, Stetkiewicz I, Jajte J, Rydzynski K: Subchronic inhalation toxicity of 1,2,3-trimethylbenzene (hemimellitene) in rats. Int J Occup Med Environ Health. 2000;13(3):223-32.