1,2,4-Trimethylbenzene (CHEM003833)

Record Information
Version1.0
Creation Date2014-09-11 05:20:27 UTC
Update Date2026-04-17 19:47:16 UTC
Accession NumberCHEM003833
Identification
Common Name1,2,4-Trimethylbenzene
ClassSmall Molecule
Description
1,2,4-Trimethylbenzene is a colorless liquid with chemical formula C9H12. It is a flammable aromatic hydrocarbon with a strong odor. It occurs naturally in coal tar and petroleum (about 3%). It is nearly insoluble in water, but well-soluble in ethanol, diethyl ether, and benzene.
Contaminant Sources
  • Clean Air Act Chemicals
  • FooDB Chemicals
  • HMDB Contaminants - Urine
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • Sludge Chemicals
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Food Toxin
  • Household Toxin
  • Human Neurotoxin
  • Industrial/Workplace Toxin
  • Metabolite
  • Natural Compound
  • Organic Compound
  • Plant Toxin
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,3,4-TrimethylbenzeneChEBI
As-trimethylbenzeneChEBI
PseudocumeneChEBI
PseudocumolChEBI
Psi-cumeneChEBI
Uns-trimethylbenzeneChEBI
.psi.-cumeneHMDB
1,2, 4-TrimethylbenzeneHMDB
1,2,4-Trimethyl-benzeneHMDB
1,2,4-Trimethylbenzene (acd/name 4.0)HMDB
1,2,4-Trimethylbenzene (pseudocumene)HMDB
1,2,5-Trimethyl-benzeneHMDB
1,2,5-TrimethylbenzeneHMDB
Asymmetrical trimethylbenzeneHMDB
Laquo psiraquo -cumeneHMDB
Chemical FormulaC9H12
Average Molecular Mass120.192 g/mol
Monoisotopic Mass120.094 g/mol
CAS Registry Number95-63-6
IUPAC Name1,2,4-trimethylbenzene
Traditional Name1,2,4-trimethylbenzene
SMILESCC1=CC(C)=C(C)C=C1
InChI IdentifierInChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3
InChI KeyGWHJZXXIDMPWGX-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
OriginExogenous
Cellular Locations
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateLiquid
AppearanceNot Available
Experimental Properties
PropertyValue
Melting Point-43.8 °C
Boiling Point169-171°C
Solubility0.057 mg/mL at 25 °C
Predicted Properties
PropertyValueSource
Water Solubility0.082 g/LALOGPS
logP3.62ALOGPS
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
Polarizability15.12 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0013733
FooDB IDFDB005815
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDPSEUDOCUMENE
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link1,2,4-Trimethylbenzene
Chemspider ID6977
ChEBI ID34039
PubChem Compound ID7247
Kegg Compound IDC14533
YMDB IDYMDB16077
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=12038862
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=12705719
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=9091763
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=9117193