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

Record Information
Version1.0
Creation Date2014-09-11 05:21:48 UTC
Update Date2026-05-14 19:41:43 UTC
Accession NumberCHEM003864
Identification
Common Name2-Pentyl-3-phenyl-2-propenal
ClassSmall Molecule
Description
2-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
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
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
External Links
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