Record Information
Version1.0
Creation date2010-04-08 22:08:02 UTC
Update date2018-01-23 19:03:04 UTC
Primary IDFDB008349
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(E,E)-2,4-Octadienal
DescriptionPresent in roasted beef, bread, cheese, cocoa beans, fresh salted salmon, sturgeon caviar, salmon roe, salmon oil, pickled ham, grapes, cooked mutton, peanuts, rice, roasted sesame seeds and black tea. Flavouring ingredient. (E,E)-2,4-Octadienal is found in many foods, some of which are milk and milk products, cereals and cereal products, nuts, and fruits.
CAS Number30361-28-5
Structure
Thumb
Synonyms
SynonymSource
(2E,4E)-2,4-OctadienalHMDB
(2E,4E)-Octa-2,4-dienalHMDB
(e)-2,(e)-4-OctadienalHMDB
(e,e)-2,4-Octadien-1-alHMDB
(e,e)-Octa-2,4-dienalHMDB
FEMA 3721HMDB
trans,trans-2,4-OctadienalHMDB
trans,trans-Octa-2,4-dienalHMDB
2E,4E-OctadienalHMDB
2,4-OctadienalHMDB
(E,E)-2,4-Octadien-1-albiospider
(E,E)-2,4-octadienalbiospider
(E,E)-octa-2,4-dienalbiospider
(E)-2,(E)-4-octadienalbiospider
2,4-Octadienal, trans,trans-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.3 g/LALOGPS
logP2.68ALOGPS
logP2.18ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity41.56 m³·mol⁻¹ChemAxon
Polarizability15.05 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H12O
IUPAC name(2E,4E)-octa-2,4-dienal
InChI IdentifierInChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h4-8H,2-3H2,1H3/b5-4+,7-6+
InChI KeyDVVATNQISMINCX-YTXTXJHMSA-N
Isomeric SMILESCCC\C=C\C=C\C=O
Average Molecular Weight124.1803
Monoisotopic Molecular Weight124.088815006
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 Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 77.38%; H 9.74%; O 12.88%DFC
Melting PointNot Available
Boiling PointBp11 83-85°DFC
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 Indexn20D 1.5244DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00or-9100000000-f9d97ce10d993c583e8fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-3900000000-f4bd07ff6c57940f65cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-9600000000-7d0e062e9bff4cf09503View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ktf-9000000000-da824a46166c44bca684View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-fa09514bae3b6ddc19d0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-2900000000-c26ca1a3a6d36d25b377View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-0d72c36f17ab57354669View in MoNA
ChemSpider ID4446450
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5283329
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31686
CRC / DFC (Dictionary of Food Compounds) IDDGV34-I:DGV35-J
EAFUS ID2739
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet ID30361-28-5
GoodScent IDrw1453591
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
green
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
seaweed
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
cucumber
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
fatty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pear
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
melon
  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