Record Information
Version1.0
Creation date2010-04-08 22:10:56 UTC
Update date2018-05-29 01:08:12 UTC
Primary IDFDB013853
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Phenyl-4-pentenal
DescriptionIt is used as a food additive
CAS Number24401-36-3
Structure
Thumb
Synonyms
SynonymSource
a-2-Propenylbenzeneacetaldehyde, 9ciHMDB
alpha-2-Propen-1-yl-benzeneacetaldehydeHMDB
alpha-2-Propenyl-benzeneacetaldehydeHMDB
alpha-2-PropenylbenzeneacetaldehydeHMDB
FEMA 3519HMDB
4-Pentenal, 2-phenyl-biospider
a-2-Propenylbenzeneacetaldehyde, 9CIdb_source
Benzeneacetaldehyde, alpha-2-propen-1-yl-biospider
Benzeneacetaldehyde, alpha-2-propenyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.041 g/LALOGPS
logP2.58ALOGPS
logP2.58ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)16.16ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.26 m³·mol⁻¹ChemAxon
Polarizability17.82 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H12O
IUPAC name2-phenylpent-4-enal
InChI IdentifierInChI=1S/C11H12O/c1-2-6-11(9-12)10-7-4-3-5-8-10/h2-5,7-9,11H,1,6H2
InChI KeyPBWQZEMADHTUIF-UHFFFAOYSA-N
Isomeric SMILESC=CCC(C=O)C1=CC=CC=C1
Average Molecular Weight160.2124
Monoisotopic Molecular Weight160.088815006
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
  • 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 82.46%; H 7.55%; O 9.99%DFC
Melting PointNot Available
Boiling PointNot Available
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, Positivesplash10-014i-4900000000-e67b89b39d989343ab4aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-c02f5261be8eddefa2b2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-3900000000-de6baa6260011e5d7205View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9600000000-bfe9925b20eb947b51bfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-3fc187ad43dfdbd427f7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1900000000-80b4d94350fde8df5cc7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00or-9500000000-328526e0a0d3a11ef91fView in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID562563
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDJHZ49-F:JHZ49-F
EAFUS ID3010
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1036661
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
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  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