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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:12 UTC
Update Date2023-02-21 17:20:18 UTC
HMDB IDHMDB0031301
Secondary Accession Numbers
  • HMDB31301
Metabolite Identification
Common Name2-Octen-4-one
Description2-Octen-4-one belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. 2-Octen-4-one is a fruit, jam preserves, and metallic tasting compound. 2-Octen-4-one has been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and nuts. This could make 2-octen-4-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Octen-4-one.
Structure
Data?1677000018
Synonyms
ValueSource
(2E)-2-Octen-4-oneHMDB
Butyl propenyl ketoneHMDB
FEMA 3603HMDB
Propenyl butyl ketoneHMDB
Chemical FormulaC8H14O
Average Molecular Weight126.1962
Monoisotopic Molecular Weight126.10446507
IUPAC Name(2Z)-oct-2-en-4-one
Traditional Name(2Z)-oct-2-en-4-one
CAS Registry Number4643-27-0
SMILES
CCCCC(=O)\C=C/C
InChI Identifier
InChI=1S/C8H14O/c1-3-5-7-8(9)6-4-2/h4,6H,3,5,7H2,1-2H3/b6-4-
InChI KeyFMDLEUPBHMCPQV-XQRVVYSFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentEnones
Alternative Parents
Substituents
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point179.00 to 180.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1045 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.157 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.56 g/LALOGPS
logP2.57ALOGPS
logP2.84ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity40.34 m³·mol⁻¹ChemAxon
Polarizability15.19 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
DeepCCS[M+H]+132.81830932474
DeepCCS[M-H]-130.30430932474
DeepCCS[M-2H]-167.15430932474
DeepCCS[M+Na]+141.89530932474
AllCCS[M+H]+131.532859911
AllCCS[M+H-H2O]+127.332859911
AllCCS[M+NH4]+135.532859911
AllCCS[M+Na]+136.732859911
AllCCS[M-H]-134.132859911
AllCCS[M+Na-2H]-136.832859911
AllCCS[M+HCOO]-139.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Octen-4-oneCCCCC(=O)\C=C/C1333.5Standard polar33892256
2-Octen-4-oneCCCCC(=O)\C=C/C990.1Standard non polar33892256
2-Octen-4-oneCCCCC(=O)\C=C/C1006.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Octen-4-one,1TMS,isomer #1C/C=C\C(=CCCC)O[Si](C)(C)C1229.0Semi standard non polar33892256
2-Octen-4-one,1TMS,isomer #1C/C=C\C(=CCCC)O[Si](C)(C)C1191.4Standard non polar33892256
2-Octen-4-one,1TBDMS,isomer #1C/C=C\C(=CCCC)O[Si](C)(C)C(C)(C)C1453.9Semi standard non polar33892256
2-Octen-4-one,1TBDMS,isomer #1C/C=C\C(=CCCC)O[Si](C)(C)C(C)(C)C1379.2Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Octen-4-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-016r-9000000000-0a51643f674832ad7d212017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Octen-4-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Octen-4-one 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-Octen-4-one 10V, Positive-QTOFsplash10-004i-0900000000-cf57086d78d3c23f95bb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octen-4-one 20V, Positive-QTOFsplash10-056u-9400000000-2efd8909de766eb1846c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octen-4-one 40V, Positive-QTOFsplash10-052f-9000000000-0e00b0e75db928dabab72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octen-4-one 10V, Negative-QTOFsplash10-004i-1900000000-2d8ac5b499bd5711c4132017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octen-4-one 20V, Negative-QTOFsplash10-004i-7900000000-4461568451fe240fa2782017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octen-4-one 40V, Negative-QTOFsplash10-00lu-9000000000-6f147016e6474082d1222017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octen-4-one 10V, Negative-QTOFsplash10-004i-0900000000-76b7c4a7bc4810b17f312021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octen-4-one 20V, Negative-QTOFsplash10-017i-9300000000-653670661b093f4f4e912021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octen-4-one 40V, Negative-QTOFsplash10-0159-9000000000-a17063f7688822d3bd0a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octen-4-one 10V, Positive-QTOFsplash10-0a4j-9000000000-2fdadca08c65d5c36f7e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octen-4-one 20V, Positive-QTOFsplash10-014i-9000000000-e1e855222dae0350c5fc2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octen-4-one 40V, Positive-QTOFsplash10-066u-9000000000-cdc94c2b99c7bdea886c2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDFDB003353
KNApSAcK IDNot Available
Chemspider ID20122184
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12409825
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1008051
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.. .