Record Information
Version1.0
Creation date2010-04-08 22:05:41 UTC
Update date2020-09-17 15:41:54 UTC
Primary IDFDB003165
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(3Z,6Z)-3,6-Nonadienal
Description(3Z,6Z)-3,6-Nonadienal 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 (3Z,6Z)-3,6-Nonadienal is an extremely weak basic (essentially neutral) compound (based on its pKa) (3Z,6Z)-3,6-Nonadienal is a fat and soap tasting compound. Outside of the human body, (3Z,6Z)-3,6-Nonadienal has been detected, but not quantified in, cucumbers and green vegetables. This could make (3Z,6Z)-3,6-nonadienal a potential biomarker for the consumption of these foods.
CAS Number21944-83-2
Structure
Thumb
Synonyms
SynonymSource
(Z,Z)-3,6-NonadienalHMDB
(Z,Z)-3.6-NonadienalHMDB
(3Z,6Z)-3,6-Nonadienalbiospider
3,6-Nonadienalbiospider
3,6-Nonadienal, (Z,Z)-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.16 g/LALOGPS
logP3.09ALOGPS
logP2.26ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)18.34ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity46.18 m³·mol⁻¹ChemAxon
Polarizability16.5 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H14O
IUPAC name(3Z,6Z)-nona-3,6-dienal
InChI IdentifierInChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,6-7,9H,2,5,8H2,1H3/b4-3-,7-6-
InChI KeyFIDBXHOCOXRPRO-CWWKMNTPSA-N
Isomeric SMILESCC\C=C/C\C=C/CC=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
  • Alpha-hydrogen aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 78.21%; H 10.21%; O 11.58%DFC
Melting PointNot Available
Boiling PointBp14 86-91°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 IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(3Z,6Z)-3,6-Nonadienal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ar3-9200000000-d32ff31ae92e48d852e0Spectrum
Predicted GC-MS(3Z,6Z)-3,6-Nonadienal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(3Z,6Z)-3,6-Nonadienal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-2900000000-83a56dbc2cdaf37b35862016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-059i-9500000000-594f16b39326e738308b2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ktf-9000000000-34d7fa96d0476aea2d832016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-70fce8ab480c09dafca62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-2900000000-049314eb2b475835d1bd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-39d8086427150d7ada642016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-928b413704490084a3032021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-2900000000-3b4dcfbcfeb411868a042021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-410d47477c8e064a00292021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00or-9000000000-5c178ce7b474b508222a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-a8c49c3f09ace4f69ae32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-016r-9000000000-29908e26953dbe12ce4d2021-09-22View Spectrum
NMRNot Available
ChemSpider ID4509638
ChEMBL IDNot Available
KEGG Compound IDC16323
Pubchem Compound ID5352808
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31152
CRC / DFC (Dictionary of Food Compounds) IDCRV44-Z:CRV46-B
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID21944-83-2
GoodScent IDNot Available
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
fat
  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
soap
  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
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference