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Showing Compound 1-Isopropyl-2-methylbenzene (FDB016032)

Record Information
Version1.0
Creation date2010-04-08 22:12:12 UTC
Update date2019-11-26 03:12:38 UTC
Primary IDFDB016032
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Isopropyl-2-methylbenzene
Description1-Isopropyl-2-methylbenzene, also known as O-cymene or O-cymol, belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety. 1-Isopropyl-2-methylbenzene is possibly neutral. 1-Isopropyl-2-methylbenzene has been detected, but not quantified in, citrus. This could make 1-isopropyl-2-methylbenzene a potential biomarker for the consumption of these foods.
CAS Number527-84-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
1-(1-Methylethyl)-2-methylbenzeneHMDB
1-Methyl,2-N-isopropylbenzeneHMDB
1-Methyl-2-(1-methylethyl)-benzeneHMDB
1-Methyl-2-(1-methylethyl)benzene, 9ciHMDB
1-Methyl-2-isopropylbenzeneHMDB
1-Methyl-2-isopropylbenzolHMDB
2-IsopropyltolueneHMDB
Cymene, orthoHMDB
O-CymeneHMDB
O-CymolHMDB
O-IsopropyltolueneHMDB
O-Mentha-1,3,5-trieneHMDB
Ortho-cymeneHMDB
Ortho-cymolHMDB
1-(1-methylethyl)-2-methylbenzenebiospider
1-Methyl-2-(1-methylethyl)benzene, 9CIdb_source
1-methyl,2-n-isopropylbenzenebiospider
Benzene, 1-methyl-2-(1-methylethyl)-biospider
o-Cymenedb_source
o-Cymolbiospider
o-Isopropyltoluenedb_source
o-Mentha-1,3,5-trienedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.017 g/LALOGPS
logP4.11ALOGPS
logP3.73ChemAxon
logS-3.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.29 m³·mol⁻¹ChemAxon
Polarizability16.77 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H14
IUPAC name1-methyl-2-(propan-2-yl)benzene
InChI IdentifierInChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3
InChI KeyWWRCMNKATXZARA-UHFFFAOYSA-N
Isomeric SMILESCC(C)C1=CC=CC=C1C
Average Molecular Weight134.2182
Monoisotopic Molecular Weight134.109550448
Classification
Description belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassCumenes
Direct ParentCumenes
Alternative Parents
Substituents
  • Phenylpropane
  • Cumene
  • Toluene
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 89.49%; H 10.51%DFC
Melting PointMp -71.54°DFC
Boiling PointBp 178.15°DFC
Experimental Water Solubility0.0233 mg/mL at 25 oCOKOUCHI,S et al. (1992)
Experimental logP4.38SHERBLOM,PM & EGANHOUSE,RP (1988)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-000f-4900000000-9e95146a0a21b765a8c3JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-000f-4900000000-9e95146a0a21b765a8c3JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014l-9800000000-90eced199b00356905aaJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-6b98b0d90b15565d72aeJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-2900000000-88d6444d760c61b2e23aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbc-9500000000-0280fe47fac120092895JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-e9eba9504e8c693c8893JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-d8e1d54b671cb752329cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00lu-4900000000-4c3e3b6a13cd7c3016aeJSpectraViewer
ChemSpider ID10253
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID10703
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37050
CRC / DFC (Dictionary of Food Compounds) IDKMC92-W:KMC92-W
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00010974
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference