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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:19:16 UTC
Update Date2021-10-13 06:33:50 UTC
HMDB IDHMDB0033577
Secondary Accession Numbers
  • HMDB33577
Metabolite Identification
Common Name10-Undecen-2-one
Description10-Undecen-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, 10-undecen-2-one is considered to be an oxygenated hydrocarbon. 10-Undecen-2-one is a citrus and fatty tasting compound. Based on a literature review very few articles have been published on 10-Undecen-2-one.
Structure
Data?1563862427
SynonymsNot Available
Chemical FormulaC11H20O
Average Molecular Weight168.2759
Monoisotopic Molecular Weight168.151415262
IUPAC Nameundec-10-en-2-one
Traditional Nameundec-10-en-2-one
CAS Registry Number36219-73-5
SMILES
CC(=O)CCCCCCCC=C
InChI Identifier
InChI=1S/C11H20O/c1-3-4-5-6-7-8-9-10-11(2)12/h3H,1,4-10H2,2H3
InChI KeyFJHNSGVMPSITEQ-UHFFFAOYSA-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
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point254.00 to 255.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility57.4 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.626 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0042 g/LALOGPS
logP10(3.94) g/LALOGPS
logP10(3.61) g/LChemAxon
logS10(-4.6) g/LALOGPS
pKa (Strongest Acidic)19.64ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity53.07 m³·mol⁻¹ChemAxon
Polarizability21.71 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+141.15531661259
DarkChem[M-H]-140.58431661259

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
10-Undecen-2-oneCC(=O)CCCCCCCC=C1629.2Standard polar33892256
10-Undecen-2-oneCC(=O)CCCCCCCC=C1265.2Standard non polar33892256
10-Undecen-2-oneCC(=O)CCCCCCCC=C1274.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
10-Undecen-2-one,1TMS,isomer #1C=CCCCCCCC=C(C)O[Si](C)(C)C1453.0Semi standard non polar33892256
10-Undecen-2-one,1TMS,isomer #1C=CCCCCCCC=C(C)O[Si](C)(C)C1413.9Standard non polar33892256
10-Undecen-2-one,1TMS,isomer #2C=CCCCCCCCC(=C)O[Si](C)(C)C1418.8Semi standard non polar33892256
10-Undecen-2-one,1TMS,isomer #2C=CCCCCCCCC(=C)O[Si](C)(C)C1439.0Standard non polar33892256
10-Undecen-2-one,1TBDMS,isomer #1C=CCCCCCCC=C(C)O[Si](C)(C)C(C)(C)C1697.6Semi standard non polar33892256
10-Undecen-2-one,1TBDMS,isomer #1C=CCCCCCCC=C(C)O[Si](C)(C)C(C)(C)C1602.9Standard non polar33892256
10-Undecen-2-one,1TBDMS,isomer #2C=CCCCCCCCC(=C)O[Si](C)(C)C(C)(C)C1663.0Semi standard non polar33892256
10-Undecen-2-one,1TBDMS,isomer #2C=CCCCCCCCC(=C)O[Si](C)(C)C(C)(C)C1624.9Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 10-Undecen-2-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-102c1058caf82053572d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 10-Undecen-2-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 10-Undecen-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 - 10-Undecen-2-one 10V, Positive-QTOFsplash10-0gb9-0900000000-01a7fdcd0456e6adb4f02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Undecen-2-one 20V, Positive-QTOFsplash10-0uxr-6900000000-66ec24c43a216c4850e62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Undecen-2-one 40V, Positive-QTOFsplash10-0ktf-9100000000-3ea5d4b5bfc960a48fa02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Undecen-2-one 10V, Negative-QTOFsplash10-014i-0900000000-e99817e239c9ab0beae92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Undecen-2-one 20V, Negative-QTOFsplash10-014i-2900000000-9905a55ee112daf712532016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Undecen-2-one 40V, Negative-QTOFsplash10-0a4i-9300000000-54066b2bca78526c34ba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Undecen-2-one 10V, Positive-QTOFsplash10-00lr-9200000000-bbb08ce590dd96b7c73b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Undecen-2-one 20V, Positive-QTOFsplash10-067l-9000000000-7e94d54f230f26a86f1b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Undecen-2-one 40V, Positive-QTOFsplash10-05mo-9000000000-15135101288529d015532021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Undecen-2-one 10V, Negative-QTOFsplash10-014i-0900000000-4a2e8ef51c3998b9532e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Undecen-2-one 20V, Negative-QTOFsplash10-014i-2900000000-062d2652acf5fff19aa82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Undecen-2-one 40V, Negative-QTOFsplash10-0006-9000000000-b3b4440a703b5e1abaa52021-09-24Wishart 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 IDFDB011651
KNApSAcK IDC00058095
Chemspider ID106272
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound118928
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1586671
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.. .