Record Information
Version1.0
Creation date2010-04-08 22:04:43 UTC
Update date2019-11-26 02:55:27 UTC
Primary IDFDB000812
Secondary Accession Numbers
  • FDB003847
  • FDB003828
  • FDB003835
Chemical Information
FooDB Namep-Mentha-1,3,5,8-tetraene
Description1-Methyl-4-(prop-1-en-2-yl)benzene, also known as 1-methyl-4-(prop-1-en-2-yl)benzene or 1-methyl-4-(prop-1-en-2-yl)benzene, 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. 1-Methyl-4-(prop-1-en-2-yl)benzene exists as a solid, possibly soluble (in water), and possibly neutral molecule. 1-Methyl-4-(prop-1-en-2-yl)benzene is a citrus, clove, and gasoline. 1-Methyl-4-(prop-1-en-2-yl)benzene is found , on average, in the highest concentration in star anises. 1-Methyl-4-(prop-1-en-2-yl)benzene has also been detected, but not quantified in, several different foods, such as spearmints, dills, roman camomiles, lemons, and parsley. This could make 1-methyl-4-(prop-1-en-2-yl)benzene a potential biomarker for the consumption of these foods.
CAS Number1195-32-0
Structure
Thumb
Synonyms
SynonymSource
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-IsopropenyltolueneHMDB
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
α-dimethyl-p-styrenebiospider
α,4-Dimethylstyrenebiospider
α,p-dimethylstyrenebiospider
1-Methyl-4-(1-methylethenyl)benzene, 9CIdb_source
1-methyl-4α-methylstyrenebiospider
4-Methyl-α-methylstyrenebiospider
alpha-Dimethyl-P-styreneHMDB
Alpha-methyl-p-methylstyrenebiospider
alpha-P DimethylstyreneHMDB
alpha,P-DimethylstyreneHMDB
Benzene, 1-methyl-4-(1-methylethenyl)-biospider
Dimethylstyrene, p-alpha-biospider
ghl.PD_Mitscher_leg0.317biospider
Isopropenyltoluene, p-biospider
P-alpha-Dimethyl-styreneHMDB
P-alpha-dimethylstyrenebiospider
P-isopropenyl toluenebiospider
P-methyl-α-methylstyrenebiospider
P-Methyl-alpha-methylstyreneHMDB
P,α-dimethylstyrenebiospider
P,α-dimethylstyrolbiospider
p,a-Dimethylstyrene, 8CIdb_source
P,alpha-Dimethyl-styreneHMDB
P,alpha-dimethylstyrenebiospider
P,alpha-DimethylstyrolHMDB
Para- α-dimethylstyrenebiospider
Styrene, p-alpha-dimethyl-biospider
Styrene, p,α-dimethyl-biospider
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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H12
IUPAC name1-methyl-4-(prop-1-en-2-yl)benzene
InChI IdentifierInChI=1S/C10H12/c1-8(2)10-6-4-9(3)5-7-10/h4-7H,1H2,2-3H3
InChI KeyMMSLOZQEMPDGPI-UHFFFAOYSA-N
Isomeric SMILESCC(=C)C1=CC=C(C)C=C1
Average Molecular Weight132.2023
Monoisotopic Molecular Weight132.093900384
Classification
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
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 90.85%; H 9.15%DFC
Melting PointMp -20°DFC
Boiling PointBp 184-185°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
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
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-5900000000-42122b872bf255e28667JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-1a859e9677580ea17b57JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-1900000000-2fd4472dcad1e8a7e949JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0159-7900000000-c9e2399b68bfd80c5f89JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-564cd5c06312dcea67ffJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-abfffa532b094cd93869JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0159-3900000000-f77c6849e823907a8ecfJSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-014i-7900000000-8a35d379c53b742012dbJSpectraViewer | MoNA
ChemSpider ID56173
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID62385
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29641
CRC / DFC (Dictionary of Food Compounds) IDBHZ62-U:BHZ62-U
EAFUS ID1032
Dr. Duke IDALPHA-METHYL-P-METHYL-STYRENE|P-ALPHA-DIMETHYLSTYRENE|ALPHA-DIMETHYLSTYRENE|1-METHYL-4-ISOPROPENYL-BENZENE|4-ISOPROPENYL-TOLUENE
BIGG IDNot Available
KNApSAcK IDC00010905
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID1195-32-0
GoodScent IDrw1018551
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDS
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
gasoline
  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
citrus
  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
pine
  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
phenolic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spicy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
styrene
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
clove
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
guaiacol
  1. 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).