Record Information
Version1.0
Creation date2010-04-08 22:12:16 UTC
Update date2015-07-20 23:26:04 UTC
Primary IDFDB016147
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Ethylidenehexanal
DescriptionFlavouring ingredient, imparting sweet nutty flavour
CAS Number25409-08-9
Structure
Thumb
Synonyms
SynonymSource
2-Butyl-2-butenalHMDB
2-Ethylidene-hexanalHMDB
2-EthylidinehexanalHMDB
FEMA 3392HMDB
Hexanal, 2-ethylidene-biospider
Predicted Properties
PropertyValueSource
Water Solubility1.22 g/LALOGPS
logP2.8ALOGPS
logP2.49ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity40.2 m³·mol⁻¹ChemAxon
Polarizability15.32 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H14O
IUPAC name(2E)-2-ethylidenehexanal
InChI IdentifierInChI=1S/C8H14O/c1-3-5-6-8(4-2)7-9/h4,7H,3,5-6H2,1-2H3/b8-4+
InChI KeyRAPHJZMCZKGDSB-XBXARRHUSA-N
Isomeric SMILESCCCC\C(=C/C)C=O
Average Molecular Weight126.1962
Monoisotopic Molecular Weight126.10446507
Classification
Description belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 76.14%; H 11.18%; O 12.68%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 1.45DFC
Refractive Indexn20D 1.4540DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9100000000-b29f3012cdfb58aaff5bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-2900000000-80ef0394983678c55772View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-9500000000-eb37aab6b3dca62535d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k96-9000000000-9e535b165d6669dd1013View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-d1d280cdba4c012236cfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-3900000000-2f64ae90dc031afb825dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00mn-9100000000-23803a18abc9500e150cView in MoNA
ChemSpider ID10304630
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5463946
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37152
CRC / DFC (Dictionary of Food Compounds) IDKOO25-A:KOO25-A
EAFUS ID400
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1013161
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
cooked
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roasted
  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