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Showing Compound 1-Isopropyl-3-methylbenzene (FDB016033)

Record Information
Version1.0
Creation date2010-04-08 22:12:12 UTC
Update date2020-09-17 15:35:24 UTC
Primary IDFDB016033
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Isopropyl-3-methylbenzene
Descriptionm-Cymene also known as 1-Isopropyl-3-methylbenzene, belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety. m-Cymene is an organic compound classified as an aromatic hydrocarbon. Its structure consists of a benzene ring meta-substituted with a methyl group and an isopropyl group. It is a flammable colorless liquid which is nearly insoluble in water but soluble in organic solvents. In addition to m-cymene, there are two other geometric isomers called o-cymene, in which the alkyl groups are ortho-substituted, and p-cymene, in which they are para-substituted. p-Cymene is the most common and only natural isomer. The three isomers form the group of cymenes (https://doi.org/10.1002/0471238961.0112112508011313.a01.pub2 ; https://doi.org/10.1002/14356007.a13_227). Cymenes can be produced in the laboratory by alkylation of toluene with propylene.
CAS Number535-77-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.016 g/LALOGPS
logP4.07ALOGPS
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
Polarizability16.93 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H14
IUPAC name1-methyl-3-(propan-2-yl)benzene
InChI IdentifierInChI=1S/C10H14/c1-8(2)10-6-4-5-9(3)7-10/h4-8H,1-3H3
InChI KeyXCYJPXQACVEIOS-UHFFFAOYSA-N
Isomeric SMILESCC(C)C1=CC=CC(C)=C1
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:

Process

Naturally occurring process:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-014i-3900000000-63e35dd6fd0426ea41152015-03-01View Spectrum
GC-MS1-Isopropyl-3-methylbenzene, non-derivatized, GC-MS Spectrumsplash10-0016-4900000000-7e22c2f43a675e8f3826Spectrum
GC-MS1-Isopropyl-3-methylbenzene, non-derivatized, GC-MS Spectrumsplash10-0016-4900000000-7e22c2f43a675e8f3826Spectrum
Predicted GC-MS1-Isopropyl-3-methylbenzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014l-8900000000-3fd90a831bc2b2eab9b8Spectrum
Predicted GC-MS1-Isopropyl-3-methylbenzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-666de596259b0d70d4402016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-2900000000-e4c598c7d1a44b8e096c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9600000000-0e9f7bcebf899619c2f32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-09b3c3fc331c3d7dbd002016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-24da1976a78e69448d432016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00lu-4900000000-f49be135fafd0f5123632016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-f5fa2e4eafb73a2ce5ef2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-0ffbfca8607ff670721d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-9700000000-34c004e46fe6c9a7f8372021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9100000000-79ea49b7657805a47ec02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9100000000-aa1b0d085bc864bd9b5a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00mo-9000000000-ec5ad2fa68c443e310112021-09-22View Spectrum
NMR
TypeDescriptionView
ChemSpider ID10355
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID10812
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37051
CRC / DFC (Dictionary of Food Compounds) IDKMC93-X:KMC93-X
EAFUS IDNot Available
Dr. Duke IDM-CYMOL|BETA-CYMENE
BIGG IDNot Available
KNApSAcK IDC00010967
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
Blackcurrant0.30000 - 0.30000 mg/100 g0.30000 mg/100 gDUKE, KNAPSACK
Sweet basil2.050 - 2.050 2.050 DUKE
Showing 1 to 2 of 2 entries
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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.