Record Information
Version1.0
Creation date2010-04-08 22:08:00 UTC
Update date2015-07-20 22:20:21 UTC
Primary IDFDB008265
Secondary Accession Numbers
  • FDB008266
Chemical Information
FooDB Name2-Phenylpropanal
Description2-Phenylpropanal, also known as 2-phenylpropanal or 2-phenylpropanal, 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-Phenylpropanal is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Phenylpropanal is a floral, green, and hyacinth. 2-Phenylpropanal has been detected, but not quantified in, mushrooms and tea. This could make 2-phenylpropanal a potential biomarker for the consumption of these foods.
CAS Number93-53-8
Structure
Thumb
Synonyms
SynonymSource
(1-Formylethyl)-benzeneHMDB
2-Fenyl-1-propanalHMDB
2-Phenyl propionaldehydeHMDB
2-Phenyl-1-propanalHMDB
2-Phenyl-propionaldehydeHMDB
2-PhenylpropionaldehydeHMDB
a-Methylbenzeneacetaldehyde, 9ciHMDB
Aldehyd hydratropovyHMDB
alpha -FormylethylbenzeneHMDB
alpha -Methyl-alpha -toluic aldehydeHMDB
alpha -MethylphenylacetaldehydeHMDB
alpha -PhenylpropionaldehydeHMDB
alpha-FormylethylbenzeneHMDB
alpha-Methyl phenylacetaldehydeHMDB
alpha-Methyl-alpha-tolualdehydeHMDB
alpha-Methyl-alpha-toluic aldehydeHMDB
alpha-Methyl-benzeneacetalaldehydeHMDB
alpha-Methyl-benzeneacetaldehydeHMDB
alpha-MethylbenzeneacetaldehydeHMDB
alpha-MethylphenylacetaldehydeHMDB
alpha-MethyltolualdehydeHMDB
alpha-Phenyl propionaldehydeHMDB
alpha-PhenylpropanalHMDB
alpha-PhenylpropionaldehydeHMDB
Cumene aldehydeHMDB
FEMA 2886HMDB
HyacinthalHMDB
Hydratropa aldehydeHMDB
Hydratropaldehyde, 8ciHMDB
Hydratropic aldehydeHMDB
Hydrotropic aldehydeHMDB
2-PhenylpropenalMeSH
α-formylethylbenzenebiospider
α-methyl-α-toluic aldehydebiospider
α-methylphenylacetaldehydebiospider
α-phenylpropionaldehydebiospider
α-tolualdehyde, α-methyl-biospider
a-Methylbenzeneacetaldehyde, 9CIdb_source
Alpha-formylethylbenzenebiospider
Alpha-methyl phenylacetaldehydebiospider
Alpha-methyl-alpha-toluic aldehydebiospider
Alpha-methylbenzeneacetaldehydebiospider
Alpha-methylbenzenealdehydealpha-biospider
Alpha-methylphenylacetaldehydebiospider
Alpha-methyltolualdehydebiospider
Alpha-phenyl propionaldehydebiospider
Alpha-phenylpropanalbiospider
Alpha-phenylpropionaldehydebiospider
Alpha-tolualdehyde, alpha-methyl-biospider
Benzene, (1-formylethyl)-biospider
Benzeneacetalaldehyde, alpha-methyl-biospider
Benzeneacetaldehyde, α-methyl-biospider
Benzeneacetaldehyde, alpha-methyl-biospider
Cumene aldehyde (van)biospider
Hydratropaldehyde, 8CIdb_source
Propionaldehyde, 2-phenyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.87 g/LALOGPS
logP2.23ALOGPS
logP2ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)15.45ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41.01 m³·mol⁻¹ChemAxon
Polarizability14.89 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H10O
IUPAC name2-phenylpropanal
InChI IdentifierInChI=1S/C9H10O/c1-8(7-10)9-5-3-2-4-6-9/h2-8H,1H3
InChI KeyIQVAERDLDAZARL-UHFFFAOYSA-N
Isomeric SMILESCC(C=O)C1=CC=CC=C1
Average Molecular Weight134.1751
Monoisotopic Molecular Weight134.073164942
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

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 80.56%; H 7.51%; O 11.92%DFC
Melting PointNot Available
Boiling PointBoiling Pt : 203.5 oC
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 KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9600000000-85890c61593be7948030JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-6900000000-1cec9c93971f4a126413JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-4900000000-81527d703e7b4bf031c2JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9600000000-85890c61593be7948030JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-6900000000-1cec9c93971f4a126413JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-4900000000-81527d703e7b4bf031c2JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pdi-6900000000-f3f4bd9af0084bde27c0JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-cd0ca090e21e3148b51dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-3900000000-4c2d1d74ea52733f1c29JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pdi-9500000000-e3d34efc4eb02b80d750JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-cbd52d6c165a46aa9829JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1900000000-50f260de5c34f5efed6dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9200000000-91e16f7e8c489a9b3313JSpectraViewer
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID7146
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDDFJ29-V:DFJ29-V
EAFUS ID3017
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1006391
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
fresh
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sharp
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
hyacinth
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
leaf
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
lilac
  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