Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:09:25 UTC
Update Date2021-10-13 06:46:45 UTC
HMDB IDHMDB0035207
Secondary Accession Numbers
  • HMDB35207
Metabolite Identification
Common 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.
Structure
Data?1563862683
Synonyms
ValueSource
a-2-Propenylbenzeneacetaldehyde, 9ciHMDB
alpha-2-Propen-1-yl-benzeneacetaldehydeHMDB
alpha-2-Propenyl-benzeneacetaldehydeHMDB
alpha-2-PropenylbenzeneacetaldehydeHMDB
FEMA 3519HMDB
Chemical FormulaC11H12O
Average Molecular Weight160.2124
Monoisotopic Molecular Weight160.088815006
IUPAC Name2-phenylpent-4-enal
Traditional Name2-phenylpent-4-enal
CAS Registry Number24401-36-3
SMILES
C=CCC(C=O)C1=CC=CC=C1
InChI Identifier
InChI=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
Chemical Taxonomy
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

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point95.00 °C. @ 3.00 mm HgThe Good Scents Company Information System
Water Solubility274.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.933 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.041 g/LALOGPS
logP10(2.58) g/LALOGPS
logP10(2.58) g/LChemAxon
logS10(-3.6) g/LALOGPS
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
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+135.39331661259
DarkChem[M-H]-131.64231661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenyl-4-pentenal GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-4900000000-e67b89b39d989343ab4a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenyl-4-pentenal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenyl-4-pentenal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenyl-4-pentenal 10V, Positive-QTOFsplash10-03di-0900000000-c02f5261be8eddefa2b22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenyl-4-pentenal 20V, Positive-QTOFsplash10-03dl-3900000000-de6baa6260011e5d72052016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenyl-4-pentenal 40V, Positive-QTOFsplash10-00kf-9600000000-bfe9925b20eb947b51bf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenyl-4-pentenal 10V, Negative-QTOFsplash10-0a4i-0900000000-3fc187ad43dfdbd427f72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenyl-4-pentenal 20V, Negative-QTOFsplash10-0a4i-1900000000-80b4d94350fde8df5cc72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenyl-4-pentenal 40V, Negative-QTOFsplash10-00or-9500000000-328526e0a0d3a11ef91f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenyl-4-pentenal 10V, Positive-QTOFsplash10-0006-1900000000-eabd1f0e5a2781931bb72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenyl-4-pentenal 20V, Positive-QTOFsplash10-004l-7900000000-d2a8676a9f4dd4aaf03a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenyl-4-pentenal 40V, Positive-QTOFsplash10-00ou-6900000000-f7a28d6e6eb66834866f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenyl-4-pentenal 10V, Negative-QTOFsplash10-0a59-2900000000-5da7cba04ee31e03135a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenyl-4-pentenal 20V, Negative-QTOFsplash10-057l-6900000000-61a0eb057973234b0a222021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenyl-4-pentenal 40V, Negative-QTOFsplash10-00or-9600000000-f6cbb82b23dc41f4e2ad2021-09-25Wishart LabView Spectrum
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
FooDB IDFDB013853
KNApSAcK IDNot Available
Chemspider ID489034
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound562563
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036661
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.. .