Hmdb loader
Survey
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:44:50 UTC
Update Date2023-02-21 17:21:11 UTC
HMDB IDHMDB0031685
Secondary Accession Numbers
  • HMDB31685
Metabolite Identification
Common Name2,4-Nonadienal
Description(2E,4E)-2,4-Nonadienal is found in animal foods. Flavour and fragrance ingredient. (2E,4E)-2,4-Nonadienal is present in American cranberry, raw asparagus, peas, wheat bread, Russian cheeses, caviar, raw fatty fish, roast beef, boiled mutton, cooked chicken, roasted filberts, roasted peanuts, soybean, mushrooms and tomatoes. It may also be formed by lipid oxidation in foodstuffs such as skimmed milk and edible fats and oils.
Structure
Data?1677000071
Synonyms
ValueSource
2,4-Nonadien-1-alHMDB
FEMA 3212HMDB
Nona-2,4-dien-1-alHMDB
Nona-2,4-dienalHMDB
Chemical FormulaC9H14O
Average Molecular Weight138.2069
Monoisotopic Molecular Weight138.10446507
IUPAC Name(2Z,4E)-nona-2,4-dienal
Traditional Name(2Z,4E)-nona-2,4-dienal
CAS Registry Number6750-03-4
SMILES
CCCC\C=C\C=C/C=O
InChI Identifier
InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h5-9H,2-4H2,1H3/b6-5+,8-7-
InChI KeyZHHYXNZJDGDGPJ-MDAAKZFYSA-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
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point221.00 to 222.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility318.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.910 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP3.26ALOGPS
logP2.62ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity46.16 m³·mol⁻¹ChemAxon
Polarizability16.86 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+135.53631661259
DarkChem[M-H]-132.41431661259
DeepCCS[M+H]+135.98530932474
DeepCCS[M-H]-133.4930932474
DeepCCS[M-2H]-170.19830932474
DeepCCS[M+Na]+145.03930932474
AllCCS[M+H]+133.332859911
AllCCS[M+H-H2O]+129.132859911
AllCCS[M+NH4]+137.232859911
AllCCS[M+Na]+138.332859911
AllCCS[M-H]-136.432859911
AllCCS[M+Na-2H]-138.632859911
AllCCS[M+HCOO]-141.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4-NonadienalCCCC\C=C\C=C/C=O1662.6Standard polar33892256
2,4-NonadienalCCCC\C=C\C=C/C=O1162.7Standard non polar33892256
2,4-NonadienalCCCC\C=C\C=C/C=O1206.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Nonadienal GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9100000000-82bb412e58e880ca1ac62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Nonadienal 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 - 2,4-Nonadienal 10V, Positive-QTOFsplash10-000i-2900000000-ae99edf90cc56cf8abbf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Nonadienal 20V, Positive-QTOFsplash10-00ri-9500000000-781d1b1ac4681efafdb42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Nonadienal 40V, Positive-QTOFsplash10-0ktf-9000000000-bab44ffaad1253f9b5442016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Nonadienal 10V, Negative-QTOFsplash10-000i-0900000000-88e78e925e342b78e4db2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Nonadienal 20V, Negative-QTOFsplash10-000i-1900000000-c438980ef9c50fd32ea32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Nonadienal 40V, Negative-QTOFsplash10-0006-9200000000-85099bcfbb9c9be259b42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Nonadienal 10V, Positive-QTOFsplash10-00or-9000000000-07d9334ceed9ec76573c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Nonadienal 20V, Positive-QTOFsplash10-0lfu-9000000000-ec1ddcd4c5dfcaeea1e62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Nonadienal 40V, Positive-QTOFsplash10-014i-9000000000-f09845f58fa959eccaf72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Nonadienal 10V, Negative-QTOFsplash10-000i-3900000000-19354149df8bc2d1cedc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Nonadienal 20V, Negative-QTOFsplash10-0a4i-3900000000-819b225994cf9addda922021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Nonadienal 40V, Negative-QTOFsplash10-0gb9-9000000000-7cad225296a7378c6ce32021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011673
KNApSAcK IDC00034756
Chemspider ID4933957
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6428555
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1452601
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .