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2-Pentyl-3-phenyl-2-propenal (CHEM003864)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (1)XML
Record Information
Version1.0
Creation Date2014-09-11 05:21:48 UTC
Update Date2016-11-09 01:09:14 UTC
Accession NumberCHEM003864
Identification
Common Name2-Pentyl-3-phenyl-2-propenal
ClassSmall Molecule
Description2-Pentyl-3-phenyl-2-propenal is a flavouring ingredient 2-pentyl-3-phenyl-2-propenal belongs to the family of Cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Aldehyde
  • Ester
  • Flavouring Agent
  • Food Toxin
  • Household Toxin
  • Metabolite
  • Organic Compound
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
alpha-PentylcinnamaldehydeKegg
a-PentylcinnamaldehydeGenerator
Α-pentylcinnamaldehydeGenerator
a-AmylcinnamaldehydeHMDB
Α-amylcinnamaldehydeHMDB
alpha-Amylcinnamic aldehydeHMDB
2-PentylcinnamaldehydeHMDB
(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
Chemical FormulaC14H18O
Average Molecular Mass202.292 g/mol
Monoisotopic Mass202.136 g/mol
CAS Registry Number122-40-7
IUPAC Name(2Z)-2-(phenylmethylidene)heptanal
Traditional Nameamyl cinnamic aldehyde
SMILESCCCCC\C(C=O)=C/C1=CC=CC=C1
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
Chemical Taxonomy
Description 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
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting Point80 °C
Boiling PointNot Available
SolubilityNot Available
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
Polarizability24.63 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSsplash10-05bf-9810000000-5d50147550573496265fView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-016u-6910000000-76423c557f3f4dd7528dView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
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
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1690000000-d3d5e2fec8076647fbdaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-5390000000-843a38d8d2580a4cccb3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-6900000000-dd30a61af9f6506cb016View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-2490000000-7f7af5c4015607415557View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9510000000-dbe3977208f978e698c0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00mo-8900000000-e1178a4f97d239e6ecbeView in MoNA
MSMass Spectrum (Electron Ionization)splash10-0gdi-4910000000-4ce2bc2a00dff2dc48e0View in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0031313
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID1361549
ChEBI ID32318
PubChem Compound ID1712058
Kegg Compound IDC12288
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Parhi R, Suresh P, Mondal S, Kumar PM: Novel penetration enhancers for skin applications: a review. Curr Drug Deliv. 2012 Mar;9(2):219-30.
2. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
3. Wikipedia: http://en.wikipedia.org/wiki/Aroma_compound