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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:31:24 UTC
Update Date2019-01-11 19:53:19 UTC
HMDB IDHMDB0037281
Secondary Accession Numbers
  • HMDB37281
Metabolite Identification
Common Name4-Methyl-2-phenyl-2-pentenal
Description4-Methyl-2-phenyl-2-pentenal is found in crustaceans. 4-Methyl-2-phenyl-2-pentenal is present in aroma volatiles of roast filbert, tea, peppermint and krill seasoning. Ingredient of cocoa and chocolate-type flavours.
Structure
Data?1547236399
Synonyms
ValueSource
(2Z)-4-Methyl-2-phenyl-2-pentenalHMDB
4-Methyl-2-phenyl-2-penteralHMDB
a-(2-Methylpropylidene)benzeneacetaldehyde, 9ciHMDB
alpha-(2-Methylpropylidene)-benzeneacetaldehydeHMDB
alpha-(2-Methylpropylidene)benzeneacetaldehydeHMDB
alpha-IsobutylidenebenzeneacetaldehydeHMDB
FEMA 3200HMDB
Chemical FormulaC12H14O
Average Molecular Weight174.239
Monoisotopic Molecular Weight174.10446507
IUPAC Name(2Z)-4-methyl-2-phenylpent-2-enal
Traditional Name(2Z)-4-methyl-2-phenylpent-2-enal
CAS Registry Number26643-91-4
SMILES
CC(C)\C=C(/C=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C12H14O/c1-10(2)8-12(9-13)11-6-4-3-5-7-11/h3-10H,1-2H3/b12-8+
InChI KeyULRYRAHIBWLZKC-XYOKQWHBSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenylacetaldehydes. These are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylacetaldehydes
Direct ParentPhenylacetaldehydes
Alternative Parents
Substituents
  • Phenylpropene
  • Phenylacetaldehyde
  • Styrene
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

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 Solubility0.079 g/LALOGPS
logP3.15ALOGPS
logP3.16ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity55.64 m³·mol⁻¹ChemAxon
Polarizability20.25 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f6t-1900000000-2a202d976af8d36196d4JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-e67fd33516eb9ca01b3aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00or-3900000000-030b9f91eb9a6a58a366JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9500000000-e3e2f9210935de9c34b6JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-05fc4e13726153e31918JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-3900000000-580fa55572784b9bda8aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-016r-9600000000-8a2dac4fb7f5bbd556b4JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Membrane
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
FoodDB IDFDB016300
KNApSAcK IDNot Available
Chemspider ID4516189
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5363896
PDB IDNot Available
ChEBI IDNot Available
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.. .