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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:23 UTC
Update Date2019-07-23 06:09:08 UTC
HMDB IDHMDB0031616
Secondary Accession Numbers
  • HMDB31616
Metabolite Identification
Common Name4-Phenyl-3-buten-2-ol
Description4-Phenyl-3-buten-2-ol, also known as a-methylcinnamyl alcohol or fema 2880, belongs to the class of organic compounds known as cinnamyl alcohols. These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety. 4-Phenyl-3-buten-2-ol is an extremely weak basic (essentially neutral) compound (based on its pKa). 4-Phenyl-3-buten-2-ol is a sweet, balsam, and floral tasting compound. Outside of the human body,.
Structure
Data?1563862148
Synonyms
ValueSource
a-Methylcinnamyl alcoholHMDB
FEMA 2880HMDB
MethylstyrylcarbinolHMDB
Chemical FormulaC10H12O
Average Molecular Weight148.2017
Monoisotopic Molecular Weight148.088815006
IUPAC Name(3Z)-4-phenylbut-3-en-2-ol
Traditional Name(3Z)-4-phenylbut-3-en-2-ol
CAS Registry Number17488-65-2
SMILES
CC(O)\C=C/C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-9,11H,1H3/b8-7-
InChI KeyZIJWGEHOVHJHKB-FPLPWBNLSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as cinnamyl alcohols. These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamyl alcohols
Sub ClassNot Available
Direct ParentCinnamyl alcohols
Alternative Parents
Substituents
  • Cinnamyl alcohol
  • Styrene
  • Benzenoid
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

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 Solubility1.49 g/LALOGPS
logP2.42ALOGPS
logP2.23ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)15.29ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity47.61 m³·mol⁻¹ChemAxon
Polarizability17.1 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ue9-5900000000-15afd09ca2ee6acb4067Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-05j3-9420000000-7186034ff8ca098856d6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-d3f3dba652ef12061fb0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-3900000000-18c1a52edd51b8325a9eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6x-9300000000-56b3f0744fefe8c8993aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-a5afbe7c5a5ffecb05d1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-0900000000-4ec3a2bf1ffb243f97bcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kei-7900000000-6fed1665e34158512f26Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008253
KNApSAcK IDNot Available
Chemspider ID9643981
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11469151
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .