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Showing Compound 2-Phenyl-4-pentenal (FDB013853)

Record Information
Version1.0
Creation date2010-04-08 22:10:56 UTC
Update date2018-05-29 01:08:12 UTC
Primary IDFDB013853
Secondary Accession Numbers
  • FDB013854
Chemical Information
FooDB Name2-Phenyl-4-pentenal
Description2-Phenyl-4-pentenal 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. 2-Phenyl-4-pentenal is a floral and fruity tasting compound. Based on a literature review very few articles have been published on 2-Phenyl-4-pentenal.
CAS Number24401-36-3
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Phenyl-4-pentenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014i-4900000000-e67b89b39d989343ab4aSpectrum
Predicted GC-MS2-Phenyl-4-pentenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Phenyl-4-pentenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-c02f5261be8eddefa2b22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-3900000000-de6baa6260011e5d72052016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9600000000-bfe9925b20eb947b51bf2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-3fc187ad43dfdbd427f72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1900000000-80b4d94350fde8df5cc72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00or-9500000000-328526e0a0d3a11ef91f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1900000000-eabd1f0e5a2781931bb72021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004l-7900000000-d2a8676a9f4dd4aaf03a2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ou-6900000000-f7a28d6e6eb66834866f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a59-2900000000-5da7cba04ee31e03135a2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-057l-6900000000-61a0eb057973234b0a222021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00or-9600000000-f6cbb82b23dc41f4e2ad2021-09-25View Spectrum
NMRNot Available
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
Food Biomarker OntologyNot Available
VMH 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