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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:17:12 UTC
Update Date2021-10-13 06:33:34 UTC
HMDB IDHMDB0033549
Secondary Accession Numbers
  • HMDB33549
Metabolite Identification
Common Name(E)-4-Hexenal
Description(E)-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 (E)-4-Hexenal is a green and vegetable tasting compound. Based on a literature review a significant number of articles have been published on (E)-4-Hexenal.
Structure
Data?1563862423
Synonyms
ValueSource
6-CarbomethyoxyuracilHMDB
6-MethylcarboxyuracilHMDB
Methyl 1,2,3,6-tetrahydro-2,6-dioxopyrimidine-4-carboxylateHMDB
Methyl 2,6-dihydroxy-4-pyrimidinecarboxylateHMDB
Methyl 2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylateHMDB
Methyl orotateHMDB
MethylorotateHMDB
Orotic acid methyl esterHMDB
Orotic acid, methyl esterHMDB
Chemical FormulaC6H10O
Average Molecular Weight98.143
Monoisotopic Molecular Weight98.073164942
IUPAC Name(4Z)-hex-4-enal
Traditional Name(4Z)-hex-4-enal
CAS Registry Number25166-87-4
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-IHWYPQMZSA-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 DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point125.00 to 129.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility5261 mg/L @ 25 °C (est)The 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
logP10(1.64) g/LALOGPS
logP10(1.29) g/LChemAxon
logS10(-1.3) g/LALOGPS
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
Polarizability11.5 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]+122.50431661259
DarkChem[M-H]-115.63131661259

Predicted Kovats Retention Indices

Underivatized

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

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(E)-4-Hexenal,1TMS,isomer #1C/C=C\CC=CO[Si](C)(C)C1025.6Semi standard non polar33892256
(E)-4-Hexenal,1TMS,isomer #1C/C=C\CC=CO[Si](C)(C)C972.8Standard non polar33892256
(E)-4-Hexenal,1TBDMS,isomer #1C/C=C\CC=CO[Si](C)(C)C(C)(C)C1248.0Semi standard non polar33892256
(E)-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 - (E)-4-Hexenal GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9000000000-d8372136799f80092ef02017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E)-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 - (E)-4-Hexenal 10V, Positive-QTOFsplash10-0002-9000000000-88dfa01c760d56a75e5a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4-Hexenal 20V, Positive-QTOFsplash10-000t-9000000000-dd2236266dd0dd179ea12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4-Hexenal 40V, Positive-QTOFsplash10-052o-9000000000-2b15989e64c8e7b86ecd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4-Hexenal 10V, Negative-QTOFsplash10-0002-9000000000-ba9b57c82eeed12b23872017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4-Hexenal 20V, Negative-QTOFsplash10-0002-9000000000-ff3643add53b1fe7eb6f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4-Hexenal 40V, Negative-QTOFsplash10-0006-9000000000-47cda3e1e4f8a91b3be92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4-Hexenal 10V, Positive-QTOFsplash10-00lu-9000000000-ae06a23f24f7159364172021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4-Hexenal 20V, Positive-QTOFsplash10-0apr-9000000000-a85cfec2213b0a24f6102021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4-Hexenal 40V, Positive-QTOFsplash10-004i-9000000000-de5ea880fd11b5b68bb32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4-Hexenal 10V, Negative-QTOFsplash10-0002-9000000000-21c5ae8d52f2e0f4cd332021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4-Hexenal 20V, Negative-QTOFsplash10-004i-9000000000-55dae204912117a010932021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4-Hexenal 40V, Negative-QTOFsplash10-0006-9000000000-e44e5165989f513b11f62021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDFDB011613
KNApSAcK IDNot Available
Chemspider ID9269689
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11094547
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1135351
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.. .