Record Information
Version1.0
Creation date2010-04-08 22:13:02 UTC
Update date2020-09-17 15:30:00 UTC
Primary IDFDB017358
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Isopropyl-4-methylbenzene
Descriptionp-Cymene, also known as p-cymol or isopropyltoluene, belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.Its structure consists of a benzene ring para-substituted with a methyl group and an isopropyl group. Thus, p-cymene is considered to be an isoprenoid lipid molecule. p-Cymene is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.It has a role as a plant metabolite, a volatile oil component. p-Cymene
CAS Number99-87-6
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.017 g/LALOGPS
logP4.17ALOGPS
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
Polarizability17 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H14
IUPAC name1-methyl-4-(propan-2-yl)benzene
InChI IdentifierInChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3
InChI KeyHFPZCAJZSCWRBC-UHFFFAOYSA-N
Isomeric SMILESCC(C)C1=CC=C(C)C=C1
Average Molecular Weight134.222
Monoisotopic Molecular Weight134.109550451
Classification
Description Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAromatic monoterpenoids
Alternative Parents
Substituents
  • Monocyclic monoterpenoid
  • Aromatic monoterpenoid
  • P-cymene
  • Phenylpropane
  • Cumene
  • Toluene
  • Benzenoid
  • Monocyclic benzene moiety
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-014i-4900000000-c8d4189d8e9f124c75ad2014-09-20View Spectrum
GC-MS1-Isopropyl-4-methylbenzene, non-derivatized, GC-MS Spectrumsplash10-014i-4900000000-f403355796ccc97b5011Spectrum
GC-MS1-Isopropyl-4-methylbenzene, non-derivatized, GC-MS Spectrumsplash10-014i-3900000000-18fab12c9b06d75f28d4Spectrum
GC-MS1-Isopropyl-4-methylbenzene, non-derivatized, GC-MS Spectrumsplash10-001i-0900000000-146f5d56238ffde0a8d0Spectrum
GC-MS1-Isopropyl-4-methylbenzene, non-derivatized, GC-MS Spectrumsplash10-007x-4900000000-14f27e732fc9b57e0b12Spectrum
GC-MS1-Isopropyl-4-methylbenzene, non-derivatized, GC-MS Spectrumsplash10-014i-4900000000-f403355796ccc97b5011Spectrum
GC-MS1-Isopropyl-4-methylbenzene, non-derivatized, GC-MS Spectrumsplash10-014i-3900000000-18fab12c9b06d75f28d4Spectrum
GC-MS1-Isopropyl-4-methylbenzene, non-derivatized, GC-MS Spectrumsplash10-001i-0900000000-146f5d56238ffde0a8d0Spectrum
GC-MS1-Isopropyl-4-methylbenzene, non-derivatized, GC-MS Spectrumsplash10-007x-4900000000-14f27e732fc9b57e0b12Spectrum
Predicted GC-MS1-Isopropyl-4-methylbenzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014l-8900000000-176f8c1c70e1e67b3d82Spectrum
Predicted GC-MS1-Isopropyl-4-methylbenzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-94c1bdcd85003d97aefc2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-2900000000-5ed611e91a5f86fc70192016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbc-9700000000-f812cd4b0a2fcb99f91a2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-3043af674a7adea6117a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-589b3edc66f090e075e52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00lu-4900000000-9166f98044ef814ac56b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-f5fa2e4eafb73a2ce5ef2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-f5fa2e4eafb73a2ce5ef2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9200000000-0d66e02ef78a9a9bac9a2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000f-9800000000-f6dc3a9bc8c029e844ff2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9100000000-31308f391d491363333e2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9000000000-0f55cd38142065afafc32021-09-25View Spectrum
NMR
TypeDescriptionView
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, CDCl3, experimental)Spectrum
ChemSpider ID7183
ChEMBL IDCHEMBL442915
KEGG Compound IDC06575
Pubchem Compound ID7463
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB05805
CRC / DFC (Dictionary of Food Compounds) IDKXH73-P:KXH73-P
EAFUS ID812
Dr. Duke IDP-CYMOL|P-CYMENE|CYMOL
BIGG IDNot Available
KNApSAcK IDC00003040
HET IDMML
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID99-87-6
GoodScent IDrw1032711
SuperScent IDNot Available
Wikipedia IDP-cymene
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / Bioactivities
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
Files
MSDSshow
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.