Record Information
Version1.0
Creation date2010-04-08 22:12:21 UTC
Update date2018-01-23 19:46:28 UTC
Primary IDFDB016300
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Methyl-2-phenyl-2-pentenal
DescriptionPresent in aroma volatiles of roast filbert, tea, peppermint and krill seasoning. Ingredient of cocoa and chocolate-type flavours. 4-Methyl-2-phenyl-2-pentenal is found in many foods, some of which are herbs and spices, tea, crustaceans, and potato.
CAS Number26643-91-4
Structure
Thumb
Synonyms
SynonymSource
(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
2-Pentenal, 4-methyl-2-phenyl-biospider
a-(2-Methylpropylidene)benzeneacetaldehyde, 9CIdb_source
Alpha-isobutylidenebenzeneacetaldehydebiospider
Benzeneacetaldehyde, alpha-(2-methylpropylidene)-biospider
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
Chemical FormulaC12H14O
IUPAC name(2Z)-4-methyl-2-phenylpent-2-enal
InChI IdentifierInChI=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
Isomeric SMILESCC(C)\C=C(/C=O)C1=CC=CC=C1
Average Molecular Weight174.239
Monoisotopic Molecular Weight174.10446507
Classification
Description belongs to the class of organic compounds known as phenylacetaldehydes. Phenylacetaldehydes 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
  • Phenylacetaldehyde
  • Styrene
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 82.72%; H 8.10%; O 9.18%DFC
Melting PointNot Available
Boiling PointBp0.7 82-87°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 Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f6t-1900000000-2a202d976af8d36196d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-e67fd33516eb9ca01b3aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00or-3900000000-030b9f91eb9a6a58a366View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9500000000-e3e2f9210935de9c34b6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-05fc4e13726153e31918View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-3900000000-580fa55572784b9bda8aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-016r-9600000000-8a2dac4fb7f5bbd556b4View in MoNA
ChemSpider ID4516189
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5363896
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37281
CRC / DFC (Dictionary of Food Compounds) IDKQK98-S:KQK98-S
EAFUS ID2471
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1022441
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
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
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cocoa
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nutty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
powdery
  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