Record Information
Version1.0
Creation date2010-04-08 22:06:51 UTC
Update date2019-11-26 03:00:46 UTC
Primary IDFDB005815
Secondary Accession Numbers
  • FDB005818
Chemical Information
FooDB Name1,2,4-Trimethylbenzene
Description1,2,4-trimethylbenzene, also known as pseudocumene or psi-cumene, belongs to benzene and substituted derivatives class of compounds. Those are aromatic compounds containing one monocyclic ring system consisting of benzene. 1,2,4-trimethylbenzene is a plastic tasting compound found in black walnut and corn, which makes 1,2,4-trimethylbenzene a potential biomarker for the consumption of these food products. 1,2,4-trimethylbenzene can be found primarily in urine. 1,2,4-trimethylbenzene exists in all eukaryotes, ranging from yeast to humans. 1,2,4-trimethylbenzene is a non-carcinogenic (not listed by IARC) potentially toxic compound.
CAS Number95-63-6
Structure
Thumb
Synonyms
SynonymSource
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
1,2,4-Trimethylbenzenebiospider
Benzene, 1,2,4-trimethyl-biospider
Predicted PropertiesNot Available
Chemical FormulaC9H12
IUPAC name
InChI IdentifierInChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3
InChI KeyGWHJZXXIDMPWGX-UHFFFAOYSA-N
Isomeric SMILESCC1=CC(C)=C(C)C=C1
Average Molecular Weight120.1916
Monoisotopic Molecular Weight120.093900384
Classification
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
Ontology
Disposition

Source:

Biological location:

Role

Environmental role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateliquid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point-43.8 oC
Boiling PointNot Available
Experimental Water Solubility0.057 mg/mL at 25 oCMCAULIFFE,C (1966)
Experimental logP3.63HANSCH,C ET AL. (1995)
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
EI-MSMass Spectrum (Electron Ionization)splash10-0a4i-6900000000-bce340b6ca401894e6812014-09-20View Spectrum
GC-MS1,2,4-Trimethylbenzene, non-derivatized, GC-MS Spectrumsplash10-0ab9-4900000000-cd43d59aff7151b5c417Spectrum
GC-MS1,2,4-Trimethylbenzene, non-derivatized, GC-MS Spectrumsplash10-0ab9-0900000000-f6eddce0977d81a0a39cSpectrum
GC-MS1,2,4-Trimethylbenzene, non-derivatized, GC-MS Spectrumsplash10-00di-0900000000-ce7d4aadbd433a795e8cSpectrum
GC-MS1,2,4-Trimethylbenzene, non-derivatized, GC-MS Spectrumsplash10-00di-0900000000-95755809a6a91918193bSpectrum
GC-MS1,2,4-Trimethylbenzene, non-derivatized, GC-MS Spectrumsplash10-0ab9-4900000000-cd43d59aff7151b5c417Spectrum
GC-MS1,2,4-Trimethylbenzene, non-derivatized, GC-MS Spectrumsplash10-0ab9-0900000000-f6eddce0977d81a0a39cSpectrum
GC-MS1,2,4-Trimethylbenzene, non-derivatized, GC-MS Spectrumsplash10-00di-0900000000-ce7d4aadbd433a795e8cSpectrum
GC-MS1,2,4-Trimethylbenzene, non-derivatized, GC-MS Spectrumsplash10-00di-0900000000-95755809a6a91918193bSpectrum
Predicted GC-MS1,2,4-Trimethylbenzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05fr-5900000000-961ef37bde9c772ea487Spectrum
Predicted GC-MS1,2,4-Trimethylbenzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1,2,4-Trimethylbenzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-5c09d4acb0c77b581c172016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-053f4378eb6b7013236a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gb9-5900000000-e3c7b25395d693c9f32c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-794ffb5dd5f7d8f3ef502021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-dc6442d855de952333c12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9200000000-ca5f06b0a9b4786d43612021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-4722929cddd1686976eb2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1900000000-3a43e490603114eefd1b2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zi0-9300000000-8c265f9f11b5b4d61a912016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-3900000000-b11604b10012c55d83bf2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05dl-9500000000-0b256c3eb12a7fce99032021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9200000000-00c61a9869c0cd7072362021-09-22View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Spectrum
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 ID1,2,4-TRIMETHYL-BENZENE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID95-63-6
GoodScent IDrw1144871
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
Flavours
FlavorCitations
plastic
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).