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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:22:10 UTC
Update Date2023-02-21 17:24:47 UTC
HMDB IDHMDB0035390
Secondary Accession Numbers
  • HMDB35390
Metabolite Identification
Common Name5-Octen-2-one
Description5-Octen-2-one belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. 5-Octen-2-one has been detected, but not quantified in, several different foods, such as teas (Camellia sinensis), citrus, herbal tea, black tea, and green tea. This could make 5-octen-2-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Octen-2-one.
Structure
Data?1677000287
SynonymsNot Available
Chemical FormulaC8H14O
Average Molecular Weight126.1962
Monoisotopic Molecular Weight126.10446507
IUPAC Name(5Z)-oct-5-en-2-one
Traditional Name(5Z)-oct-5-en-2-one
CAS Registry Number36359-70-3
SMILES
CC\C=C/CCC(C)=O
InChI Identifier
InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4-
InChI KeyNBFKNCBRFJKDDR-PLNGDYQASA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point115.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1843 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.070 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.52 g/LALOGPS
logP2.17ALOGPS
logP2.22ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)19.6ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity40.34 m³·mol⁻¹ChemAxon
Polarizability15.28 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]+131.59231661259
DarkChem[M-H]-126.64131661259
DeepCCS[M+H]+133.91630932474
DeepCCS[M-H]-131.38930932474
DeepCCS[M-2H]-167.85430932474
DeepCCS[M+Na]+142.76230932474
AllCCS[M+H]+131.032859911
AllCCS[M+H-H2O]+126.732859911
AllCCS[M+NH4]+135.032859911
AllCCS[M+Na]+136.132859911
AllCCS[M-H]-133.832859911
AllCCS[M+Na-2H]-136.532859911
AllCCS[M+HCOO]-139.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Octen-2-oneCC\C=C/CCC(C)=O1319.9Standard polar33892256
5-Octen-2-oneCC\C=C/CCC(C)=O964.1Standard non polar33892256
5-Octen-2-oneCC\C=C/CCC(C)=O988.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Octen-2-one,1TMS,isomer #1CC/C=C\CC=C(C)O[Si](C)(C)C1173.0Semi standard non polar33892256
5-Octen-2-one,1TMS,isomer #1CC/C=C\CC=C(C)O[Si](C)(C)C1148.3Standard non polar33892256
5-Octen-2-one,1TMS,isomer #2C=C(CC/C=C\CC)O[Si](C)(C)C1124.6Semi standard non polar33892256
5-Octen-2-one,1TMS,isomer #2C=C(CC/C=C\CC)O[Si](C)(C)C1144.6Standard non polar33892256
5-Octen-2-one,1TBDMS,isomer #1CC/C=C\CC=C(C)O[Si](C)(C)C(C)(C)C1405.2Semi standard non polar33892256
5-Octen-2-one,1TBDMS,isomer #1CC/C=C\CC=C(C)O[Si](C)(C)C(C)(C)C1361.3Standard non polar33892256
5-Octen-2-one,1TBDMS,isomer #2C=C(CC/C=C\CC)O[Si](C)(C)C(C)(C)C1356.8Semi standard non polar33892256
5-Octen-2-one,1TBDMS,isomer #2C=C(CC/C=C\CC)O[Si](C)(C)C(C)(C)C1353.0Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Octen-2-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-2a4db30b6dff8b667cf12017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Octen-2-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 - 5-Octen-2-one 10V, Positive-QTOFsplash10-056r-1900000000-fcc49e2e7b1d5753f04d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Octen-2-one 20V, Positive-QTOFsplash10-0ar0-9800000000-9e7c58cd2aff165441762016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Octen-2-one 40V, Positive-QTOFsplash10-0ktf-9000000000-bf60d3eae1de4b0a2e8d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Octen-2-one 10V, Negative-QTOFsplash10-004i-0900000000-4b6c93015be3d26af3f92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Octen-2-one 20V, Negative-QTOFsplash10-004i-4900000000-7a14ce96638d329b2fbf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Octen-2-one 40V, Negative-QTOFsplash10-0a4i-9200000000-20abc0d9ed02424e6d4b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Octen-2-one 10V, Negative-QTOFsplash10-004i-0900000000-b08da4d2091aa16d3bd82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Octen-2-one 20V, Negative-QTOFsplash10-0a4i-1900000000-d8a8fd4974d6c27e1c412021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Octen-2-one 40V, Negative-QTOFsplash10-0pbc-9000000000-0eccb1a2cfe4807c754e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Octen-2-one 10V, Positive-QTOFsplash10-067l-9000000000-571b88144fafa74a47662021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Octen-2-one 20V, Positive-QTOFsplash10-0a5c-9000000000-a60b869b4a5dc00e91d82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Octen-2-one 40V, Positive-QTOFsplash10-0673-9000000000-2707eab35ac9ab4eb9892021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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
  • 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 IDFDB014065
KNApSAcK IDC00057370
Chemspider ID4509610
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352779
PDB IDNot Available
ChEBI ID172007
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1582391
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.. .