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Record Information
Version3.6
Creation Date2014-10-08 15:55:26 UTC
Update Date2016-02-11 08:27:33 UTC
HMDB IDHMDB61830
Secondary Accession NumbersNone
Metabolite Identification
Common NamePentyl cinnamaldehyde
DescriptionPentyl cinnamaldehyde 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.
Structure
Thumb
Synonyms
ValueSource
alpha-PentylcinnamaldehydeKegg
a-PentylcinnamaldehydeGenerator
α-pentylcinnamaldehydeGenerator
Chemical FormulaC14H18O
Average Molecular Weight202.2921
Monoisotopic Molecular Weight202.135765198
IUPAC Name(2Z)-2-(phenylmethylidene)heptanal
Traditional Nameamyl cinnamic aldehyde
CAS Registry Number122-40-7
SMILES
[H]\C(=C(/CCCCC)C=O)C1=CC=CC=C1
InChI Identifier
InChI=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 KeyInChIKey=HMKKIXGYKWDQSV-KAMYIIQDSA-N
Chemical Taxonomy
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
  • Phenylpropene
  • Benzenoid
  • Monocyclic benzene moiety
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
StatusDetected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0069 mg/mLALOGPS
logP3.93ALOGPS
logP4.15ChemAxon
logS-4.5ALOGPS
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity64.9 m3·mol-1ChemAxon
Polarizability24.63 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
MSMass Spectrum (Electron Ionization)splash10-0gdi-4910000000-4ce2bc2a00dff2dc48e0View in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
Biological Properties
Cellular LocationsNot Available
Biofluid Locations
  • Saliva
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot ApplicableAdult (>18 years old)Not SpecifiedNormal details
SalivaDetected but not QuantifiedNot ApplicableAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC12288
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB61830
Metagene LinkHMDB61830
METLIN IDNot Available
PubChem Compound1712058
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not 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. [22023208 ]
  2. Wikipedia [Link]