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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:58 UTC
Update Date2022-03-07 02:52:58 UTC
HMDB IDHMDB0031410
Secondary Accession Numbers
  • HMDB31410
Metabolite Identification
Common Name3-Decen-2-one
Description3-Decen-2-one, also known as dec-3-en-2-one or fema 3532, belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. Based on a literature review very few articles have been published on 3-Decen-2-one.
Structure
Data?1563862122
Synonyms
ValueSource
(3E)-3-Decen-2-oneHMDB
Dec-3-en-2-oneHMDB
Enanthylidene acetoneHMDB
FEMA 3532HMDB
Heptylidene acetoneHMDB
Oenanthylidene acetoneHMDB
Chemical FormulaC10H18O
Average Molecular Weight154.2493
Monoisotopic Molecular Weight154.135765198
IUPAC Name(3Z)-dec-3-en-2-one
Traditional Name(3Z)-dec-3-en-2-one
CAS Registry Number10519-33-2
SMILES
CCCCCC\C=C/C(C)=O
InChI Identifier
InChI=1S/C10H18O/c1-3-4-5-6-7-8-9-10(2)11/h8-9H,3-7H2,1-2H3/b9-8-
InChI KeyJRPDANVNRUIUAB-HJWRWDBZSA-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
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point16.00 to 17.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point125.00 to 126.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP3.198 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.062 g/LALOGPS
logP3.57ALOGPS
logP3.47ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)19.85ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity49.52 m³·mol⁻¹ChemAxon
Polarizability19.87 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]+144.3930932474
DeepCCS[M-H]-141.14330932474
DeepCCS[M-2H]-178.51730932474
DeepCCS[M+Na]+153.53930932474
AllCCS[M+H]+139.432859911
AllCCS[M+H-H2O]+135.432859911
AllCCS[M+NH4]+143.232859911
AllCCS[M+Na]+144.332859911
AllCCS[M-H]-142.332859911
AllCCS[M+Na-2H]-144.332859911
AllCCS[M+HCOO]-146.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Decen-2-oneCCCCCC\C=C/C(C)=O1551.6Standard polar33892256
3-Decen-2-oneCCCCCC\C=C/C(C)=O1210.8Standard non polar33892256
3-Decen-2-oneCCCCCC\C=C/C(C)=O1239.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Decen-2-one,1TMS,isomer #1C=C(/C=C\CCCCCC)O[Si](C)(C)C1379.7Semi standard non polar33892256
3-Decen-2-one,1TMS,isomer #1C=C(/C=C\CCCCCC)O[Si](C)(C)C1361.5Standard non polar33892256
3-Decen-2-one,1TBDMS,isomer #1C=C(/C=C\CCCCCC)O[Si](C)(C)C(C)(C)C1610.9Semi standard non polar33892256
3-Decen-2-one,1TBDMS,isomer #1C=C(/C=C\CCCCCC)O[Si](C)(C)C(C)(C)C1575.8Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Decen-2-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9200000000-731d1cee7d7355daae872017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Decen-2-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Decen-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 - 3-Decen-2-one 10V, Positive-QTOFsplash10-0a4r-0900000000-162e04ed4328a5e808b92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Decen-2-one 20V, Positive-QTOFsplash10-052s-9800000000-b3dbcb8b58606b3ccaa82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Decen-2-one 40V, Positive-QTOFsplash10-0k96-9000000000-a8038bc4ead2139a511b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Decen-2-one 10V, Negative-QTOFsplash10-0udi-0900000000-9c6ef078ea61b107007a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Decen-2-one 20V, Negative-QTOFsplash10-0udi-0900000000-52a28d31968e84a47bd22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Decen-2-one 40V, Negative-QTOFsplash10-052u-9600000000-27ab2a6d7172ada5aec02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Decen-2-one 10V, Negative-QTOFsplash10-0udi-0900000000-c62eabf2a7d6a476bcf22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Decen-2-one 20V, Negative-QTOFsplash10-0udi-0900000000-c7ae23cafa3303c958fe2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Decen-2-one 40V, Negative-QTOFsplash10-0006-9100000000-67ddeff578011f19540e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Decen-2-one 10V, Positive-QTOFsplash10-067m-9000000000-bd3b6ccf3fb3370d15072021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Decen-2-one 20V, Positive-QTOFsplash10-014l-9000000000-b50ef06ca81fa04c92fd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Decen-2-one 40V, Positive-QTOFsplash10-0006-9000000000-a16e17d98b9f881ea5f72021-09-23Wishart 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 IDFDB020376
KNApSAcK IDNot Available
Chemspider ID30776900
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound87891848
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1057561
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.. .