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2-Phenylpropanal (FDB008265)

Record Information
Version1.0
Creation date2010-04-08 22:08:00 UTC
Update date2020-02-24 19:10:51 UTC
Primary IDFDB008265
Secondary Accession Numbers
  • FDB008266
Chemical Information
FooDB Name2-Phenylpropanal
Description2-Phenylpropanal, also known as cumene aldehyde or hyacinthal, 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 a fresh, green, and hyacinth tasting compound. 2-Phenylpropanal has been detected, but not quantified in, a few different foods, such as cherry tomatoes (Solanum lycopersicum var. cerasiforme), garden tomatoes (Solanum lycopersicum), and garden tomato (var.). This could make 2-phenylpropanal a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Phenylpropanal.
CAS Number93-53-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2-Phenylpropanal, non-derivatized, GC-MS Spectrumsplash10-0a6r-9600000000-85890c61593be7948030Spectrum
GC-MS2-Phenylpropanal, non-derivatized, GC-MS Spectrumsplash10-0a4i-6900000000-1cec9c93971f4a126413Spectrum
GC-MS2-Phenylpropanal, non-derivatized, GC-MS Spectrumsplash10-0a4i-4900000000-81527d703e7b4bf031c2Spectrum
GC-MS2-Phenylpropanal, non-derivatized, GC-MS Spectrumsplash10-0a6r-9600000000-85890c61593be7948030Spectrum
GC-MS2-Phenylpropanal, non-derivatized, GC-MS Spectrumsplash10-0a4i-6900000000-1cec9c93971f4a126413Spectrum
GC-MS2-Phenylpropanal, non-derivatized, GC-MS Spectrumsplash10-0a4i-4900000000-81527d703e7b4bf031c2Spectrum
Predicted GC-MS2-Phenylpropanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0pdi-6900000000-f3f4bd9af0084bde27c0Spectrum
Predicted GC-MS2-Phenylpropanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Phenylpropanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-cd0ca090e21e3148b51d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-3900000000-4c2d1d74ea52733f1c292016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pdi-9500000000-e3d34efc4eb02b80d7502016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-cbd52d6c165a46aa98292016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1900000000-50f260de5c34f5efed6d2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9200000000-91e16f7e8c489a9b33132016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1900000000-b2e5a3ff69c66f63cffc2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-4900000000-c0a5e1d58a503afe1f522021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00mo-9200000000-02ea1360f7918673f5c72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-4900000000-52a0a6a80d613a6fb4392021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9400000000-173963abc63add40757b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9100000000-4ed33d3a7c150fac0a6d2021-09-22View Spectrum
NMRNot Available
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