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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:40:00 UTC
Update Date2023-02-21 17:24:22 UTC
HMDB IDHMDB0034761
Secondary Accession Numbers
  • HMDB34761
Metabolite Identification
Common Name5-Nonen-2-one
Description5-Nonen-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. Thus, 5-nonen-2-one is considered to be an oxygenated hydrocarbon. 5-Nonen-2-one is a berry and fruity tasting compound. Based on a literature review very few articles have been published on 5-Nonen-2-one.
Structure
Data?1677000262
SynonymsNot Available
Chemical FormulaC9H16O
Average Molecular Weight140.2227
Monoisotopic Molecular Weight140.120115134
IUPAC Name(5E)-non-5-en-2-one
Traditional Name(5E)-non-5-en-2-one
CAS Registry Number27039-84-5
SMILES
CCC\C=C\CCC(C)=O
InChI Identifier
InChI=1S/C9H16O/c1-3-4-5-6-7-8-9(2)10/h5-6H,3-4,7-8H2,1-2H3/b6-5+
InChI KeyRXFZCBZCGBDPDT-AATRIKPKSA-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 Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point197.00 to 198.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP2.605 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.45 g/LALOGPS
logP2.91ALOGPS
logP2.67ChemAxon
logS-2.5ALOGPS
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 Count5ChemAxon
Refractivity44.94 m³·mol⁻¹ChemAxon
Polarizability17.66 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]+134.66231661259
DarkChem[M-H]-131.61931661259
DeepCCS[M+H]+135.16430932474
DeepCCS[M-H]-132.61530932474
DeepCCS[M-2H]-169.12630932474
DeepCCS[M+Na]+144.0530932474
AllCCS[M+H]+135.132859911
AllCCS[M+H-H2O]+130.932859911
AllCCS[M+NH4]+139.032859911
AllCCS[M+Na]+140.132859911
AllCCS[M-H]-137.832859911
AllCCS[M+Na-2H]-140.132859911
AllCCS[M+HCOO]-142.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Nonen-2-oneCCC\C=C\CCC(C)=O1406.8Standard polar33892256
5-Nonen-2-oneCCC\C=C\CCC(C)=O1061.6Standard non polar33892256
5-Nonen-2-oneCCC\C=C\CCC(C)=O1084.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Nonen-2-one,1TMS,isomer #1CCC/C=C/CC=C(C)O[Si](C)(C)C1261.6Semi standard non polar33892256
5-Nonen-2-one,1TMS,isomer #1CCC/C=C/CC=C(C)O[Si](C)(C)C1235.3Standard non polar33892256
5-Nonen-2-one,1TMS,isomer #2C=C(CC/C=C/CCC)O[Si](C)(C)C1222.1Semi standard non polar33892256
5-Nonen-2-one,1TMS,isomer #2C=C(CC/C=C/CCC)O[Si](C)(C)C1228.1Standard non polar33892256
5-Nonen-2-one,1TBDMS,isomer #1CCC/C=C/CC=C(C)O[Si](C)(C)C(C)(C)C1496.0Semi standard non polar33892256
5-Nonen-2-one,1TBDMS,isomer #1CCC/C=C/CC=C(C)O[Si](C)(C)C(C)(C)C1441.6Standard non polar33892256
5-Nonen-2-one,1TBDMS,isomer #2C=C(CC/C=C/CCC)O[Si](C)(C)C(C)(C)C1455.5Semi standard non polar33892256
5-Nonen-2-one,1TBDMS,isomer #2C=C(CC/C=C/CCC)O[Si](C)(C)C(C)(C)C1425.3Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Nonen-2-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-efcc280b386e4ea661202017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Nonen-2-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Nonen-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-Nonen-2-one 10V, Positive-QTOFsplash10-006x-1900000000-0bb4f77d6c2988cf94022016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Nonen-2-one 20V, Positive-QTOFsplash10-00ec-9600000000-d20e41ead99cb670a3842016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Nonen-2-one 40V, Positive-QTOFsplash10-0ktf-9000000000-4b507bdc1cce3846ff1b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Nonen-2-one 10V, Negative-QTOFsplash10-000i-0900000000-79cedfcc2aa473dc90a72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Nonen-2-one 20V, Negative-QTOFsplash10-000i-4900000000-fc8f974d34e340f88a862016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Nonen-2-one 40V, Negative-QTOFsplash10-0a4l-9200000000-c4d8a4a69801cccee42e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Nonen-2-one 10V, Positive-QTOFsplash10-067l-9000000000-12cf6981c84d653b30fd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Nonen-2-one 20V, Positive-QTOFsplash10-05nf-9000000000-4b89b7db1dc6009428142021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Nonen-2-one 40V, Positive-QTOFsplash10-05mo-9000000000-08f5fb6731bcbaf3de1d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Nonen-2-one 10V, Negative-QTOFsplash10-000i-0900000000-c458f09e6091931ba80e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Nonen-2-one 20V, Negative-QTOFsplash10-000i-2900000000-308fe7582d87afe867a42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Nonen-2-one 40V, Negative-QTOFsplash10-0006-9000000000-efa2f81f8cbecbc7410b2021-09-23Wishart 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 IDFDB013312
KNApSAcK IDNot Available
Chemspider ID4515872
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5363537
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1548391
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.. .