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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:49 UTC
Update Date2019-07-23 06:11:04 UTC
HMDB IDHMDB0032441
Secondary Accession Numbers
  • HMDB32441
Metabolite Identification
Common NameNona-2,4,6-trienal
DescriptionNona-2,4,6-trienal, also known as 2,4,6-nonatrienal, 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. Based on a literature review very few articles have been published on Nona-2,4,6-trienal.
Structure
Data?1563862264
Synonyms
ValueSource
2,4,6-NonatrienalHMDB
(e,e,Z)-2,4,6-NonatrienalHMDB
Chemical FormulaC9H12O
Average Molecular Weight136.191
Monoisotopic Molecular Weight136.088815006
IUPAC Name(2Z,4Z,6Z)-nona-2,4,6-trienal
Traditional Name(2Z,4Z,6Z)-nona-2,4,6-trienal
CAS Registry Number56269-22-8
SMILES
CC\C=C/C=C\C=C/C=O
InChI Identifier
InChI=1S/C9H12O/c1-2-3-4-5-6-7-8-9-10/h3-9H,2H2,1H3/b4-3-,6-5-,8-7-
InChI KeyXHDSWFFUGPJMMN-QMGPHSPGSA-N
Chemical Taxonomy
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

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP10(3.19) g/LALOGPS
logP10(2.26) g/LChemAxon
logS10(-3) g/LALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity47.28 m³·mol⁻¹ChemAxon
Polarizability16.31 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+134.22931661259
DarkChem[M-H]-132.28731661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Nona-2,4,6-trienal GC-MS (Non-derivatized) - 70eV, Positivesplash10-0573-9600000000-8fea75546993079072ac2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nona-2,4,6-trienal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nona-2,4,6-trienal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nona-2,4,6-trienal 10V, Positive-QTOFsplash10-000i-0900000000-211d9195cfe9985f33912017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nona-2,4,6-trienal 20V, Positive-QTOFsplash10-014r-9400000000-d0b6783b2ccf04c4fc232017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nona-2,4,6-trienal 40V, Positive-QTOFsplash10-0zg3-9000000000-9663731fa6a4f2aedbd42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nona-2,4,6-trienal 10V, Negative-QTOFsplash10-000i-0900000000-675781c720795726fb802017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nona-2,4,6-trienal 20V, Negative-QTOFsplash10-052r-0900000000-8ed80cb6fb94b53210042017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nona-2,4,6-trienal 40V, Negative-QTOFsplash10-0006-9300000000-0f163b5623594698ad792017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nona-2,4,6-trienal 10V, Negative-QTOFsplash10-000l-3900000000-c27c4c41c1cc100dc43d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nona-2,4,6-trienal 20V, Negative-QTOFsplash10-0a4i-5900000000-790f2d2d049d0e24f3b82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nona-2,4,6-trienal 40V, Negative-QTOFsplash10-02t9-9000000000-dd8cfc6156b577aff5b92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nona-2,4,6-trienal 10V, Positive-QTOFsplash10-00ou-9000000000-f00de0cbc97b8457c37f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nona-2,4,6-trienal 20V, Positive-QTOFsplash10-00or-9000000000-e4879afbdb014e2b6f7c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nona-2,4,6-trienal 40V, Positive-QTOFsplash10-00or-9000000000-84feafb8b1d75f2791d42021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009942
KNApSAcK IDNot Available
Chemspider ID4941250
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6436625
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .