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
DescriptionFlavouring agent
CAS Number101-86-0
Structure
Thumb
Synonyms
SynonymSource
-Hexyl-3-phenyl-propenalbiospider
(2Z)-2-Hexyl-3-phenyl-2-propenalbiospider
α-hexylcinnamaldehydebiospider
α-hexylcinnamic aldehydebiospider
α-n-hexyl-α-hexylcinnamaldehydebiospider
α-n-hexyl-β-phenylacroleinbiospider
2-(Phenylmethylene)-octanalHMDB
2-(Phenylmethylene)octanalChEBI
2-(Phenylmethylene)octanal, 9CIdb_source
2-[(e)-Benzylidene]octanalChEBI
2-Benzylideneoctanaldb_source
2-Hexenyl cynnamaldehydebiospider
2-Hexyl-3-phenyl-propenalbiospider
2-HexylcinnamaldehydeChEBI
3-Phenyl-2-propenal dimethyl acetalbiospider
a-Hexyl-b-phenylacroleinGenerator
a-HexylcinnamaldehydeGenerator
a-Hexylcinnamaldehyde, 8CIdb_source
a-Hexylcinnamic aldehydeGenerator
a-Hexylcinnamyl aldehydeGenerator
a-N-Hexyl-b-phenylacroleinGenerator
alpha -HexylcinnamaldehydeHMDB
alpha -Hexylcinnamic aldehydeHMDB
alpha -N-Hexyl-alpha -hexylcinnamaldehydeHMDB
alpha -N-Hexyl-beta -phenylacroleinHMDB
alpha-Hexyl-beta-phenylacroleinChEBI
alpha-HexylcinnamaldehydeChEBI
alpha-Hexylcinnamic aldehydeChEBI
alpha-Hexylcinnamyl aldehydeChEBI
alpha-N-Hexyl-beta-phenylacroleinChEBI
Cinnamaldehyde, α-hexyl-biospider
Cinnamaldehyde, dimethyl acetalbiospider
Cinnamic aldehyde dimethyl acetalbiospider
FEMA 2569db_source
Hexyl cinnamic aldehydebiospider
Hexyl cinnamic aldehyde (van)biospider
Hexylcinnamaldehydebiospider
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 Solubility0.0021 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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 KeyInChIKey=GUUHFMWKWLOQMM-NTCAYCPXSA-N
Isomeric SMILESCCCCCC\C(C=O)=C/C1=CC=CC=C1
Average Molecular Weight216
Monoisotopic Molecular Weight216
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
  • 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 Descriptors
Physico-Chemical Properties - Experimental
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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014l-5910000000-b22a42c164a28ba714e4View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9500000000-17b8c66896e13bc5de45View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-2590000000-f0347dd567a9f3d1ccd4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00rm-9720000000-d1ffec901d6895ae70f8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-33eaea96c2c90101ce58View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-0fceae1f9fb3f19a156bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1390000000-629cb7544fac62e806f5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004r-7900000000-299699f01b07c3c0f4e9View in MoNA
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
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