Record Information
Version1.0
Creation date2010-04-08 22:05:46 UTC
Update date2015-07-20 21:54:26 UTC
Primary IDFDB003370
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Pentyl-3-phenyl-2-propenal
DescriptionFlavouring ingredient
CAS Number122-40-7
Structure
Thumb
Synonyms
SynonymSource
alpha-PentylcinnamaldehydeKegg
a-PentylcinnamaldehydeGenerator
α-pentylcinnamaldehydeGenerator
a-AmylcinnamaldehydeGenerator
α-amylcinnamaldehydeGenerator
alpha-Amylcinnamic aldehydeMeSH
2-PentylcinnamaldehydeMeSH
(2Z)-2-BenzylideneheptanalHMDB
(2Z)-2-Pentyl-3-phenyl-2-propenalHMDB
2-(Phenylmethylene)-heptanalHMDB
2-(Phenylmethylene)heptanalHMDB
2-(Phenylmethylene)heptanal, 9ciHMDB
2-Benzylidene-heptanalHMDB
2-BenzylideneheptanalHMDB
2-Propenal, 3-phenyl-, monopentyl derivHMDB
a-Pentyl-b-phenylacroleinHMDB
a-Pentylcinnamaldehyde, 8ciHMDB
alpha-Amyl cinnamaldehydeHMDB
alpha-Amyl-alpha-amylcinnamaldehydeHMDB
alpha-Amyl-beta-phenylacroleinHMDB
alpha-AmylcinnamaldehydeHMDB
alpha-AmylcinnamicaldehydeHMDB
alpha-N-AmylcinnamaldehydeHMDB
alpha-N-Amylcinnamic aldehydeHMDB
alpha-Pentyl-beta-phenylacroleinHMDB
alpha-Pentyl-cinnamaldehydeHMDB
Amyl cinnamalHMDB
Amyl cinnamic aldehydeHMDB
AmylcinnamalHMDB
AmylcinnamaldehydeHMDB
Amylcinnamic acid aldehydeHMDB
Amylcinnamic aldehydeHMDB
FEMA 2061HMDB
FlomineHMDB
Heptanal, 2-(phenylmethylene)HMDB
JasmalHMDB
JasminalHMDB
JasminaldehydeHMDB
Jasmine aldehydeHMDB
PentylcinnamaldehydeHMDB
Pentyl cinnamaldehydeHMDB
(2Z)-2-benzylideneheptanalbiospider
α-amyl-α-amylcinnamaldehydebiospider
α-amyl-β-phenylacroleinbiospider
α-amylcinnamaldehydebiospider
α-amylcinnamic aldehydebiospider
α-amylcinnamicaldehydebiospider
α-n-amylcinnamaldehydebiospider
α-n-amylcinnamic aldehydebiospider
α-pentylcinnamaldehydebiospider
2-(Phenylmethylene)heptanal, 9CIdb_source
2-pentylcinnamaldehydebiospider
a-Pentylcinnamaldehyde, 8CIdb_source
Alpha-amyl cinnamaldehydebiospider
Alpha-amyl-beta-phenylacroleinbiospider
Alpha-amylcinnamaldehydebiospider
Alpha-amylcinnamicaldehydebiospider
Alpha-pentyl-beta-phenylacroleinbiospider
Alpha-pentylcinnamaldehydebiospider
Cinnamaldehyde, α-pentyl-biospider
Cinnamaldehyde, alpha-pentyl-biospider
Heptanal, 2-(phenylmethylene)-biospider
Heptanal, 2-benzylidene-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.0069 g/LALOGPS
logP3.93ALOGPS
logP4.15ChemAxon
logS-4.5ALOGPS
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity64.9 m³·mol⁻¹ChemAxon
Polarizability24.28 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC14H18O
IUPAC name(2E)-2-(phenylmethylidene)heptanal
InChI IdentifierInChI=1S/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3/b14-11+
InChI KeyHMKKIXGYKWDQSV-SDNWHVSQSA-N
Isomeric SMILESCCCCC\C(C=O)=C/C1=CC=CC=C1
Average Molecular Weight202.2921
Monoisotopic Molecular Weight202.135765198
Classification
DescriptionThis compound belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamaldehydes
Sub ClassNot Available
Direct ParentCinnamaldehydes
Alternative Parents
Substituents
  • Cinnamaldehyde
  • Benzenoid
  • Monocyclic benzene moiety
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 83.12%; H 8.97%; O 7.91%DFC
Melting Point80 oC
Boiling PointBp20 174-175°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd15 0.97DFC
Refractive Indexn20D 1.5552DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-016u-6910000000-76423c557f3f4dd7528dView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05bf-9810000000-5d50147550573496265fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1390000000-ca55afbc23de86cbd2c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zml-9620000000-1f4c1daee5177bed977eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-7ed528bae1e65bf01302View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-aac6ad0789512ca03c13View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fk9-0950000000-e06e3c42a256d36ea1cdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-4900000000-f5943dbfda6753242eadView in MoNA
MSMass Spectrum (Electron Ionization)splash10-0gdi-4910000000-4ce2bc2a00dff2dc48e0View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID1302718
ChEMBL IDCHEMBL1989481
KEGG Compound IDC12288
Pubchem Compound ID1623625
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31313
CRC / DFC (Dictionary of Food Compounds) IDCWL95-A:CWL95-A
EAFUS ID194
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1001011
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
sweet
  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.
oily
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
jasmin
  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