Record Information
Version1.0
Creation date2010-04-08 22:14:12 UTC
Update date2018-05-29 01:41:02 UTC
Primary IDFDB019215
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(2E,4E)-2,4-Dodecadienal
DescriptionFlavouring ingredient especies for fats and oils. Reported in angelica root, oxidised soybean oil, oxidised milk, potato chips and cured ham. (2E,4E)-2,4-Dodecadienal is found in many foods, some of which are herbs and spices, potato, milk and milk products, and animal foods.
CAS Number21662-16-8
Structure
Thumb
Synonyms
SynonymSource
(2E,4E)-Dodeca-2,4-dienalHMDB
(e,e)-2,4-Dodecadien-1-alHMDB
(e,e)-2,4-DodecadienalHMDB
(trans,trans)-2,4-DodecadienalHMDB
2,4-Dodecadien-1-alHMDB
2,4-DodecadienalHMDB
FEMA 3670HMDB
trans,trans-2,4-DodecadienalHMDB
(2E,4E)-2,4-Dodecadienalbiospider
(E,E)-2,4-Dodecadien-1-albiospider
(E,E)-2,4-dodecadienalbiospider
2,4-Dodecadienal, (2E,4E)-biospider
2,4-Dodecadienal, (E,E)-biospider
2,4-Dodecadienal, trans,trans-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.0027 g/LALOGPS
logP5.04ALOGPS
logP3.96ChemAxon
logS-4.8ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity59.96 m³·mol⁻¹ChemAxon
Polarizability23.38 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H20O
IUPAC name(2E,4E)-dodeca-2,4-dienal
InChI IdentifierInChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h8-12H,2-7H2,1H3/b9-8+,11-10+
InChI KeyQKTZBZWNADPFOL-BNFZFUHLSA-N
Isomeric SMILESCCCCCCC\C=C\C=C\C=O
Average Molecular Weight180.2866
Monoisotopic Molecular Weight180.151415262
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 79.94%; H 11.18%; O 8.87%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
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-054p-9200000000-5cab6bbf345cfc3af9b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-1900000000-eac9ab158e5b5b46ad23View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01q9-7900000000-3bd3e91a4dd95b03850bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-ec4fd35996806ced9ffaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-e3bd8f8d544fc4377244View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1900000000-1725b0340f68dcddf66bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9600000000-bf8344f9e199001a5f21View in MoNA
MSMass Spectrum (Electron Ionization)splash10-001l-9000000000-d3d959b551e7589d9c94View in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5367530
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDLTY98-Q:LVO36-M
EAFUS ID3716
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1021321
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
grapefruit
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
orange
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fatty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
citrus
  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