Record Information
Version1.0
Creation date2010-04-08 22:05:44 UTC
Update date2019-11-26 02:58:51 UTC
Primary IDFDB003301
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(2E,6E)-2,6-Nonadienal
Description(2E,6E)-2,6-Nonadienal, also known as 2-trans,6-trans-nonadienal or (2E,6E)-nona-2,6-dien-1-al, 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 (2E,6E)-2,6-Nonadienal is an extremely weak basic (essentially neutral) compound (based on its pKa) (2E,6E)-2,6-Nonadienal is a citrus, cucumber, and fresh tasting compound (2E,6E)-2,6-Nonadienal has been detected, but not quantified in, several different foods, such as crustaceans, fats and oils, fishes, fruits, and green vegetables. This could make (2E,6E)-2,6-nonadienal a potential biomarker for the consumption of these foods.
CAS Number17587-33-6
Structure
Thumb
Synonyms
SynonymSource
(2E,6E)-Nona-2,6-dien-1-alHMDB
(e,e)-2,6-NonadienalHMDB
2,6-trans,trans-NonadienalHMDB
2-trans,6-trans-NonadienalHMDB
2-trans-6-trans-NonadienalHMDB
FEMA 3766HMDB
trans,trans-2,6-NonadienalHMDB
trans-2-trans-6-NonadienalHMDB
(2E,6E)-2,6-Nonadienalbiospider
(E,E)-2,6-nonadienalbiospider
2,6-Nonadienal, (2E,6E)-biospider
2,6-Nonadienal, (E,E)-biospider
2,6-Nonadienal, trans,trans-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP3.13ALOGPS
logP2.62ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity46.16 m³·mol⁻¹ChemAxon
Polarizability16.65 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H14O
IUPAC name(2Z,6Z)-nona-2,6-dienal
InChI IdentifierInChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3/b4-3-,8-7-
InChI KeyHZYHMHHBBBSGHB-KPDBFRNYSA-N
Isomeric SMILESCC\C=C/CC\C=C/C=O
Average Molecular Weight138.2069
Monoisotopic Molecular Weight138.10446507
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
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 78.21%; H 10.21%; O 11.58%DFC
Melting PointNot Available
Boiling PointBp11 88-89°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 1.4420DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-9100000000-11eafaf48649fda71ba5JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-d145aaf02649df25750bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9500000000-ef4348a497c83bedc6b8JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kto-9000000000-f78e6f766f3163e736b6JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-2b7ab51bcf39abd9ea77JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-0900000000-96302fe94bf3076123b7JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9400000000-4459d3d4b9a04d180c7aJSpectraViewer
ChemSpider ID30776895
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID636687
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31261
CRC / DFC (Dictionary of Food Compounds) IDCVW00-Q:CVV94-Q
EAFUS ID2676
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1038171
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.
citrus
  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.
cucumber
  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