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Showing Compound 2-Hexyl-3-phenyl-2-propenal (FDB008404)

Record Information
Version1.0
Creation date2010-04-08 22:08:04 UTC
Update date2015-07-20 22:22:08 UTC
Primary IDFDB008404
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Hexyl-3-phenyl-2-propenal
Description2-Hexyl-3-phenyl-2-propenal, also known as alpha-hexylcinnamic aldehyde or a-hexyl-b-phenylacrolein, 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. 2-Hexyl-3-phenyl-2-propenal is a floral, fresh, and green tasting compound. Based on a literature review very few articles have been published on 2-Hexyl-3-phenyl-2-propenal.
CAS Number101-86-0
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
2-(Phenylmethylene)octanalChEBI
2-[(e)-Benzylidene]octanalChEBI
2-BenzylideneoctanalChEBI
2-HexylcinnamaldehydeChEBI
alpha-Hexyl-beta-phenylacroleinChEBI
alpha-Hexylcinnamic aldehydeChEBI
alpha-Hexylcinnamyl aldehydeChEBI
alpha-N-Hexyl-beta-phenylacroleinChEBI
Hexyl cinnamic aldehydeChEBI
a-Hexyl-b-phenylacroleinGenerator
Α-hexyl-β-phenylacroleinGenerator
a-Hexylcinnamic aldehydeGenerator
Α-hexylcinnamic aldehydeGenerator
a-Hexylcinnamyl aldehydeGenerator
Α-hexylcinnamyl aldehydeGenerator
a-N-Hexyl-b-phenylacroleinGenerator
Α-N-hexyl-β-phenylacroleinGenerator
Hexyl cinnamalMeSH
Hexyl cinnamylaldehydeMeSH
2-Hexyl-3-phenyl-2-propenalChEBI
(2Z)-2-Hexyl-3-phenyl-2-propenalHMDB
-Hexyl-3-phenyl-propenalHMDB
2-(Phenylmethylene)-octanalHMDB
2-(Phenylmethylene)octanal, 9ciHMDB
2-Hexenyl cynnamaldehydeHMDB
2-Hexyl-3-phenyl-propenalHMDB
3-Phenyl-2-propenal dimethyl acetalHMDB
a-Hexylcinnamaldehyde, 8ciHMDB
alpha -HexylcinnamaldehydeHMDB
alpha -Hexylcinnamic aldehydeHMDB
alpha -N-Hexyl-alpha -hexylcinnamaldehydeHMDB
alpha -N-Hexyl-beta -phenylacroleinHMDB
Cinnamaldehyde, dimethyl acetalHMDB
Cinnamic aldehyde dimethyl acetalHMDB
FEMA 2569HMDB
HexylcinnamaldehydeHMDB
N-Hexyl cinnamaldehydeHMDB
a-HexylcinnamaldehydeGenerator
Α-hexylcinnamaldehydeGenerator
α-hexylcinnamaldehydebiospider
α-hexylcinnamic aldehydebiospider
α-n-hexyl-α-hexylcinnamaldehydebiospider
α-n-hexyl-β-phenylacroleinbiospider
2-(Phenylmethylene)octanal, 9CIdb_source
a-Hexylcinnamaldehyde, 8CIdb_source
alpha-HexylcinnamaldehydeChEBI
Cinnamaldehyde, α-hexyl-biospider
Hexyl cinnamic aldehyde (van)biospider
N-hexyl cinnamaldehydebiospider
Octanal, 2-(phenylmethylene)-biospider
α-hexyl-β-phenylacroleinGenerator
α-hexylcinnamaldehydeGenerator
α-hexylcinnamic aldehydeGenerator
α-hexylcinnamyl aldehydeGenerator
α-N-hexyl-β-phenylacroleinGenerator
Predicted Properties
PropertyValueSource
Water Solubility0.002 g/LALOGPS
logP4.44ALOGPS
logP4.6ChemAxon
logS-5ALOGPS
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity69.5 m³·mol⁻¹ChemAxon
Polarizability26.35 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H20O
IUPAC name(2E)-2-(phenylmethylidene)octanal
InChI IdentifierInChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3/b15-12+
InChI KeyGUUHFMWKWLOQMM-NTCAYCPXSA-N
Isomeric SMILESCCCCCC\C(C=O)=C/C1=CC=CC=C1
Average Molecular Weight216.3187
Monoisotopic Molecular Weight216.151415262
Classification
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
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 83.29%; H 9.32%; O 7.40%DFC
Melting PointMp 4°DFC
Boiling PointBp15 174-176°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd254 0.95DFC
Refractive Indexn25D 1.5268DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2-Hexyl-3-phenyl-2-propenal, non-derivatized, GC-MS Spectrumsplash10-014l-5910000000-b22a42c164a28ba714e4Spectrum
GC-MS2-Hexyl-3-phenyl-2-propenal, non-derivatized, GC-MS Spectrumsplash10-014l-5910000000-b22a42c164a28ba714e4Spectrum
Predicted GC-MS2-Hexyl-3-phenyl-2-propenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-052f-9500000000-17b8c66896e13bc5de45Spectrum
Predicted GC-MS2-Hexyl-3-phenyl-2-propenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-2590000000-f0347dd567a9f3d1ccd42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00rm-9720000000-d1ffec901d6895ae70f82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-33eaea96c2c90101ce582016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-0fceae1f9fb3f19a156b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1390000000-629cb7544fac62e806f52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004r-7900000000-299699f01b07c3c0f4e92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1790000000-9e006289388f30fe479e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9400000000-473e23122d6d03a0f66c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9800000000-9cd0fdcc00e54f48ace12021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014r-1790000000-4127ab305acee24410522021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1290000000-69e38e51980f2bd551dd2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-6900000000-ba889e848690e636fc442021-09-24View Spectrum
NMRNot Available
ChemSpider ID1267362
ChEMBL IDCHEMBL1449245
KEGG Compound IDNot Available
Pubchem Compound ID1550884
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31736
CRC / DFC (Dictionary of Food Compounds) IDDHQ40-P:DHQ40-P
EAFUS ID1676
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1005971
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
fresh
  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.
green
  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.
herbal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy
  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