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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:20 UTC
Update Date2023-02-21 17:22:18 UTC
HMDB IDHMDB0032535
Secondary Accession Numbers
  • HMDB32535
Metabolite Identification
Common Nametrans-4-Nonenal
Descriptiontrans-4-Nonenal 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. Thus, trans-4-nonenal is considered to be a fatty aldehyde. trans-4-Nonenal is a fruity tasting compound. trans-4-Nonenal has been detected, but not quantified in, carrots (Daucus carota ssp. sativus). This could make trans-4-nonenal a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on trans-4-Nonenal.
Structure
Data?1677000138
Synonyms
ValueSource
(4E)-4-NonenalHMDB
(e)-4-NonenalHMDB
4-Nonenal (trans)HMDB
Chemical FormulaC9H16O
Average Molecular Weight140.2227
Monoisotopic Molecular Weight140.120115134
IUPAC Name(4E)-non-4-enal
Traditional Name(4E)-non-4-enal
CAS Registry Number2277-16-9
SMILES
CCCC\C=C\CCC=O
InChI Identifier
InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h5-6,9H,2-4,7-8H2,1H3/b6-5+
InChI KeyQPULDJYQYDGZEI-AATRIKPKSA-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
  • Alpha-hydrogen aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point196.00 to 197.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP2.999 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.11 g/LALOGPS
logP3.25ALOGPS
logP2.62ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)15.72ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity45.07 m³·mol⁻¹ChemAxon
Polarizability17.74 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]+135.49731661259
DarkChem[M-H]-132.62231661259
DeepCCS[M+H]+135.84830932474
DeepCCS[M-H]-133.51630932474
DeepCCS[M-2H]-169.84130932474
DeepCCS[M+Na]+144.65830932474
AllCCS[M+H]+135.232859911
AllCCS[M+H-H2O]+131.132859911
AllCCS[M+NH4]+139.132859911
AllCCS[M+Na]+140.232859911
AllCCS[M-H]-138.732859911
AllCCS[M+Na-2H]-141.032859911
AllCCS[M+HCOO]-143.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
trans-4-NonenalCCCC\C=C\CCC=O1430.2Standard polar33892256
trans-4-NonenalCCCC\C=C\CCC=O1081.0Standard non polar33892256
trans-4-NonenalCCCC\C=C\CCC=O1099.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
trans-4-Nonenal,1TMS,isomer #1CCCC/C=C/CC=CO[Si](C)(C)C1296.3Semi standard non polar33892256
trans-4-Nonenal,1TMS,isomer #1CCCC/C=C/CC=CO[Si](C)(C)C1246.8Standard non polar33892256
trans-4-Nonenal,1TBDMS,isomer #1CCCC/C=C/CC=CO[Si](C)(C)C(C)(C)C1514.7Semi standard non polar33892256
trans-4-Nonenal,1TBDMS,isomer #1CCCC/C=C/CC=CO[Si](C)(C)C(C)(C)C1463.6Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - trans-4-Nonenal GC-MS (Non-derivatized) - 70eV, Positivesplash10-016u-9100000000-a0148b0d1c10c76a7ca52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - trans-4-Nonenal 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 - trans-4-Nonenal 10V, Positive-QTOFsplash10-0006-1900000000-5f3a43bc4b103e9a9b632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-4-Nonenal 20V, Positive-QTOFsplash10-0006-9500000000-02e3cfa8b22200aa80792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-4-Nonenal 40V, Positive-QTOFsplash10-052f-9000000000-6066b9758e590130d50b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-4-Nonenal 10V, Negative-QTOFsplash10-000i-0900000000-b61ac3b43b7f66403ce72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-4-Nonenal 20V, Negative-QTOFsplash10-000i-2900000000-611d5fa9edd35fa80a6c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-4-Nonenal 40V, Negative-QTOFsplash10-0006-9000000000-b81b2420f2979bd6755c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-4-Nonenal 10V, Negative-QTOFsplash10-000i-0900000000-c458f09e6091931ba80e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-4-Nonenal 20V, Negative-QTOFsplash10-000i-0900000000-6e1b2b7eee96eb8abc5b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-4-Nonenal 40V, Negative-QTOFsplash10-0006-9000000000-6fb19426a000b605851a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-4-Nonenal 10V, Positive-QTOFsplash10-067i-9000000000-d02706a685df2c791d992021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-4-Nonenal 20V, Positive-QTOFsplash10-0aou-9000000000-31100f91354f438158e02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-4-Nonenal 40V, Positive-QTOFsplash10-066u-9000000000-35967a6edf390124d2852021-09-25Wishart 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 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 IDFDB010405
KNApSAcK IDNot Available
Chemspider ID4446458
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5283337
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1593831
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .