P,ALPHA-DIMETHYLSTYRENE (CHEM005459)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:02:28 UTC
Update Date2016-11-09 01:09:32 UTC
Accession NumberCHEM005459
Identification
Common NameP,ALPHA-DIMETHYLSTYRENE
ClassSmall Molecule
Descriptionp-Mentha-1,3,5,8-tetraene is found in citrus. p-Mentha-1,3,5,8-tetraene occurs in Chamaecyparis, Citrus, Eucalyptus, Juniperus and Ribes species oils and juices. p-Mentha-1,3,5,8-tetraene is a flavouring ingredien
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HMDB Contaminants - Feces
  • HMDB Contaminants - Urine
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
4-IsopropenyltolueneMeSH
1-Isopropenyl-4-methylbenzeneHMDB
1-Methyl-4-(1-methylethenyl)-benzeneHMDB
1-Methyl-4-(1-methylethenyl)benzeneHMDB
1-Methyl-4-(1-methylethenyl)benzene, 9ciHMDB
1-Methyl-4-isopropenylbenzeneHMDB
1-Methyl-4alpha-methylstyreneHMDB
2-(4-Methylphenyl)propeneHMDB
2-(P-Methylphenyl)propeneHMDB
2-P-TolylpropeneHMDB
4-Methyl-alpha-methylstyreneHMDB
4-MethylisopropenylbenzeneHMDB
alpha,4-DimethylstyreneHMDB
alpha,P-DimethylstyreneHMDB
alpha-Dimethyl-P-styreneHMDB
alpha-Methyl-P-methylstyreneHMDB
alpha-P DimethylstyreneHMDB
CymeneneHMDB
dehydro-P-CymeneHMDB
FEMA 3144HMDB
Ghl.PD_Mitscher_leg0.317HMDB
Isopropenyl toluene cHMDB
Methyl-4-(1-methylethenyl)-benzeneHMDB
Methyl-P-isopropenylbenzeneHMDB
P,a-Dimethylstyrene, 8ciHMDB
P,alpha-Dimethyl-styreneHMDB
P,alpha-DimethylstyreneHMDB
P,alpha-DimethylstyrolHMDB
P-alpha-Dimethyl-styreneHMDB
P-alpha-DimethylstyreneHMDB
P-CymeneneHMDB
P-Isopropenyl tolueneHMDB
P-IsopropenyltolueneHMDB
P-Methyl-alpha-methylstyreneHMDB
Para- alpha-dimethylstyreneHMDB
Chemical FormulaC10H12
Average Molecular Mass132.202 g/mol
Monoisotopic Mass132.094 g/mol
CAS Registry Number1195-32-0
IUPAC Name1-methyl-4-(prop-1-en-2-yl)benzene
Traditional Name1-methyl-4-(prop-1-en-2-yl)benzene
SMILESCC(=C)C1=CC=C(C)C=C1
InChI IdentifierInChI=1S/C10H12/c1-8(2)10-6-4-9(3)5-7-10/h4-7H,1H2,2-3H3
InChI KeyMMSLOZQEMPDGPI-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylpropenes. Phenylpropenes are compounds containing a phenylpropene moiety, which consists of a propene substituent bound to a phenyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropenes
Direct ParentPhenylpropenes
Alternative Parents
Substituents
  • Phenylpropene
  • Styrene
  • Toluene
  • Aromatic hydrocarbon
  • Branched unsaturated hydrocarbon
  • Cyclic olefin
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.16 g/LALOGPS
logP3.79ALOGPS
logP3.52ChemAxon
logS-2.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.07 m³·mol⁻¹ChemAxon
Polarizability16.35 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-5900000000-42122b872bf255e28667Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-1a859e9677580ea17b57Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-1900000000-2fd4472dcad1e8a7e949Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0159-7900000000-c9e2399b68bfd80c5f89Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-564cd5c06312dcea67ffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-abfffa532b094cd93869Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0159-3900000000-f77c6849e823907a8ecfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-b6dbb79105fa765a1a39Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-e787ac89e5bc523fe920Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-4900000000-f20794dba4e302324adeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-1900000000-7a77bd4827fc7193683cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9300000000-8f432d1b83b7ee6d6dc8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-b7bc284e37a86692377cSpectrum
MSMass Spectrum (Electron Ionization)splash10-014i-7900000000-8a35d379c53b742012dbSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0029641
FooDB IDFDB000812
Phenol Explorer IDNot Available
KNApSAcK IDC00010905
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID56173
ChEBI IDNot Available
PubChem Compound ID62385
Kegg Compound IDNot Available
YMDB IDYMDB15981
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.