Record Information
Version1.0
Creation date2010-04-08 22:09:51 UTC
Update date2018-05-28 23:31:56 UTC
Primary IDFDB011835
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Phenylpropanal
DescriptionPresent in cinnamon, tomato, gruyere de comte cheese, beer, cooked trassi, origanum (Spanish) and strawberry. Flavour ingredient. 3-Phenylpropanal is found in many foods, some of which are garden tomato (variety), chinese cinnamon, ceylon cinnamon, and fruits.
CAS Number104-53-0
Structure
Thumb
Synonyms
SynonymSource
3-Phenyl-propionaldehydeHMDB
3-Phenyl-1-propanalHMDB
3-Phenyl-propionaidehydeHMDB
3-Phenylpropan-1-alHMDB
3-PhenylpropionaldehydeHMDB
3-Phenylpropyl aldehydeHMDB
3-PhenylpropylaldehydeHMDB
BenzenepropanalHMDB
Benzenepropanal, 9ciHMDB
BenzylacetaldehydeHMDB
beta -PhenylpropionaldehydeHMDB
beta-PhenylpropionaldehydeHMDB
DihydrocinnamaldehydeHMDB
FEMA 2887HMDB
HydrocinnamaldehydeHMDB
Hydrocinnamic aldehydeHMDB
HydrocinnamylaldehydeHMDB
Phenyl-propanalHMDB
PhenylpropionaldehydeHMDB
β-phenylpropionaldehydebiospider
Benzenepropanal, 9CIdb_source
Beta-phenylpropionaldehydebiospider
Propanal, phenyl-biospider
Propionaidehyde, 3-phenyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.56 g/LALOGPS
logP2.14ALOGPS
logP1.9ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)17.44ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity41.04 m³·mol⁻¹ChemAxon
Polarizability15 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H10O
IUPAC name3-phenylpropanal
InChI IdentifierInChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2
InChI KeyYGCZTXZTJXYWCO-UHFFFAOYSA-N
Isomeric SMILESO=CCCC1=CC=CC=C1
Average Molecular Weight134.1751
Monoisotopic Molecular Weight134.073164942
Classification
Description belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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 Point47 oC
Boiling PointBp13 104-105°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd154 1.02DFC
Refractive Indexn20D 1.5230DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
ChemSpider ID7421
ChEMBL IDCHEMBL440161
KEGG Compound IDNot Available
Pubchem Compound ID7707
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33716
CRC / DFC (Dictionary of Food Compounds) IDGZS91-S:GZS91-S
EAFUS ID3018
Dr. Duke IDDIHYDROCINNAMALDEHYDE|3-PHENYLPROPANAL|HYDROCINNAMALDEHYDE
BIGG IDNot Available
KNApSAcK IDNot Available
HET ID3PL
Flavornet IDNot Available
GoodScent IDrw1010241
SuperScent ID7707
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
clove
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
hyacinth
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
chocolate
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
cinnamon
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
honey
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
strawberry
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
fresh
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cortex
  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.
leaf
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
foliage
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
balsam
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
storax
  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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).