Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:48:21 UTC
Update Date2023-02-21 17:28:05 UTC
HMDB IDHMDB0040271
Secondary Accession Numbers
  • HMDB40271
Metabolite Identification
Common Name(Z)-4-Hexenal
Description(Z)-4-Hexenal 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, (Z)-4-hexenal is considered to be a fatty aldehyde (Z)-4-Hexenal has been detected, but not quantified in, several different foods, such as welsh onions (Allium fistulosum), garden onion (var.), garden onions (Allium cepa), red onion, and green onion. This could make (Z)-4-hexenal a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (Z)-4-Hexenal.
Structure
Data?1677000485
Synonyms
ValueSource
(4Z)-4-HexenalHMDB
(Z)-Hex-4-enalHMDB
4-HexenalHMDB
cis-4-HexenalHMDB
FEMA 3496HMDB
Chemical FormulaC6H10O
Average Molecular Weight98.143
Monoisotopic Molecular Weight98.073164942
IUPAC Name(4E)-hex-4-enal
Traditional Name(4E)-hex-4-enal
CAS Registry Number4634-89-3
SMILES
C\C=C\CCC=O
InChI Identifier
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h2-3,6H,4-5H2,1H3/b3-2+
InChI KeyDPCMFIRORYQTCL-NSCUHMNNSA-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 effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point73.00 to 75.00 °C. @ 100.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP1.471 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.44 g/LALOGPS
logP1.64ALOGPS
logP1.29ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)15.74ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity31.26 m³·mol⁻¹ChemAxon
Polarizability11.66 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]+121.82431661259
DarkChem[M-H]-115.71131661259
DeepCCS[M+H]+125.40130932474
DeepCCS[M-H]-123.50530932474
DeepCCS[M-2H]-158.96330932474
DeepCCS[M+Na]+133.48930932474
AllCCS[M+H]+124.232859911
AllCCS[M+H-H2O]+119.832859911
AllCCS[M+NH4]+128.432859911
AllCCS[M+Na]+129.632859911
AllCCS[M-H]-127.732859911
AllCCS[M+Na-2H]-131.532859911
AllCCS[M+HCOO]-135.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(Z)-4-HexenalC\C=C\CCC=O1137.6Standard polar33892256
(Z)-4-HexenalC\C=C\CCC=O782.3Standard non polar33892256
(Z)-4-HexenalC\C=C\CCC=O806.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(Z)-4-Hexenal,1TMS,isomer #1C/C=C/CC=CO[Si](C)(C)C1025.6Semi standard non polar33892256
(Z)-4-Hexenal,1TMS,isomer #1C/C=C/CC=CO[Si](C)(C)C972.8Standard non polar33892256
(Z)-4-Hexenal,1TBDMS,isomer #1C/C=C/CC=CO[Si](C)(C)C(C)(C)C1248.0Semi standard non polar33892256
(Z)-4-Hexenal,1TBDMS,isomer #1C/C=C/CC=CO[Si](C)(C)C(C)(C)C1207.8Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-4-Hexenal GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9000000000-d8372136799f80092ef02017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-4-Hexenal 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 - (Z)-4-Hexenal 10V, Positive-QTOFsplash10-0002-9000000000-f80b1260bfc1deec1fa92016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-4-Hexenal 20V, Positive-QTOFsplash10-000t-9000000000-d34ca16792ec1888321f2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-4-Hexenal 40V, Positive-QTOFsplash10-0a4l-9000000000-504f93bfb4ebe4deb3912016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-4-Hexenal 10V, Negative-QTOFsplash10-0002-9000000000-8bd3bf55e81213a76b572016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-4-Hexenal 20V, Negative-QTOFsplash10-0002-9000000000-7deb30cdc01be84843eb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-4-Hexenal 40V, Negative-QTOFsplash10-0006-9000000000-6767aa6e5b6c1887358d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-4-Hexenal 10V, Negative-QTOFsplash10-0002-9000000000-21c5ae8d52f2e0f4cd332021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-4-Hexenal 20V, Negative-QTOFsplash10-004i-9000000000-55dae204912117a010932021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-4-Hexenal 40V, Negative-QTOFsplash10-0006-9000000000-e44e5165989f513b11f62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-4-Hexenal 10V, Positive-QTOFsplash10-00lu-9000000000-ae06a23f24f7159364172021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-4-Hexenal 20V, Positive-QTOFsplash10-0apr-9000000000-a85cfec2213b0a24f6102021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-4-Hexenal 40V, Positive-QTOFsplash10-004i-9000000000-de5ea880fd11b5b68bb32021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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
  • Cytoplasm
  • Extracellular
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 IDFDB019989
KNApSAcK IDNot Available
Chemspider ID4446429
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5283308
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036521
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.. .