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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2013-03-07 21:35:40 UTC
Update Date2019-01-11 20:54:48 UTC
HMDB IDHMDB0059899
Secondary Accession Numbers
  • HMDB59899
Metabolite Identification
Common Namealpha-Methylstyrene
Descriptionalpha-Methylstyrene belongs to the family of Phenylpropenes. These are compounds containing a phenylpropene moeity, which consists of a propene substituent bound to a phenyl group.
Structure
Data?1547240088
Synonyms
ValueSource
1-Methyl-1-phenylethyleneKegg
2-PhenylpropeneKegg
a-MethylstyreneGenerator
α-methylstyreneGenerator
alpha-Methyl-styreneMeSH
alpha-MethylstyrolMeSH
Chemical FormulaC9H10
Average Molecular Weight118.1757
Monoisotopic Molecular Weight118.07825032
IUPAC Nameprop-1-en-2-ylbenzene
Traditional Nameα-methylstyrol
CAS Registry NumberNot Available
SMILES
CC(=C)C1=CC=CC=C1
InChI Identifier
InChI=1S/C9H10/c1-8(2)9-6-4-3-5-7-9/h3-7H,1H2,2H3
InChI KeyXYLMUPLGERFSHI-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenylpropenes. These 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
  • Aromatic hydrocarbon
  • Branched unsaturated hydrocarbon
  • Cyclic olefin
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.37 g/LALOGPS
logP3.31ALOGPS
logP3.01ChemAxon
logS-2.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.03 m³·mol⁻¹ChemAxon
Polarizability14.17 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-6900000000-13e1647c84d252f25812View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-1900000000-4e1ee502a360e2683fedView in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-014i-1900000000-ad3095cda7771839f0f7View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-014i-0900000000-9834e8a39f32a50eaa7dView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-6900000000-13e1647c84d252f25812View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-1900000000-4e1ee502a360e2683fedView in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-014i-1900000000-ad3095cda7771839f0f7View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-014i-0900000000-9834e8a39f32a50eaa7dView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-6900000000-400345ab716a9b790fbcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-d0bdff27d5e8eb8d609cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-1900000000-60cae4585422f734d539View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxr-8900000000-45a99309b5f9b6977805View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-f52d3cc0c366c553330bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-a797be1102477be5b3a4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gb9-3900000000-713cc014baae08b14d4dView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Crohn's disease
details
FecesDetected but not Quantified Adult (>18 years old)Both
Ulcerative colitis
details
Associated Disorders and Diseases
Disease References
Crohn's disease
  1. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
Ulcerative colitis
  1. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC14395
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAlpha-Methylstyrene
METLIN IDNot Available
PubChem Compound7407
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available