Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:54 UTC
Update Date2023-02-21 17:21:21 UTC
HMDB IDHMDB0031843
Secondary Accession Numbers
  • HMDB31843
Metabolite Identification
Common Name2,3-Undecanedione
Description2,3-Undecanedione belongs to the class of organic compounds known as alpha-diketones. These are organic compounds containing two ketone groups on two adjacent carbon atoms. 2,3-Undecanedione is an aldehydic, creamy, and dairy tasting compound. Based on a literature review very few articles have been published on 2,3-Undecanedione.
Structure
Data?1677000081
Synonyms
ValueSource
2,3-UndecadioneHMDB
Acetyl nonanoylHMDB
Acetyl nonyrylHMDB
Acetyl pelargonylHMDB
FEMA 3090HMDB
Undecane-2,3-dioneHMDB
Chemical FormulaC11H20O2
Average Molecular Weight184.2753
Monoisotopic Molecular Weight184.146329884
IUPAC Nameundecane-2,3-dione
Traditional Nameundecane-2,3-dione
CAS Registry Number7493-59-6
SMILES
CCCCCCCCC(=O)C(C)=O
InChI Identifier
InChI=1S/C11H20O2/c1-3-4-5-6-7-8-9-11(13)10(2)12/h3-9H2,1-2H3
InChI KeyRMMFUALOIIVORL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-diketones. These are organic compounds containing two ketone groups on two adjacent carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlpha-diketones
Alternative Parents
Substituents
  • Alpha-diketone
  • 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 PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.037 g/LALOGPS
logP3.55ALOGPS
logP3.76ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)16.22ChemAxon
pKa (Strongest Basic)-8.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity53.77 m³·mol⁻¹ChemAxon
Polarizability22.64 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]+146.54531661259
DarkChem[M-H]-144.96531661259
DeepCCS[M+H]+152.34830932474
DeepCCS[M-H]-148.77830932474
DeepCCS[M-2H]-186.46930932474
DeepCCS[M+Na]+161.62830932474
AllCCS[M+H]+147.332859911
AllCCS[M+H-H2O]+143.532859911
AllCCS[M+NH4]+150.932859911
AllCCS[M+Na]+151.932859911
AllCCS[M-H]-148.032859911
AllCCS[M+Na-2H]-149.532859911
AllCCS[M+HCOO]-151.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,3-UndecanedioneCCCCCCCCC(=O)C(C)=O1678.9Standard polar33892256
2,3-UndecanedioneCCCCCCCCC(=O)C(C)=O1282.5Standard non polar33892256
2,3-UndecanedioneCCCCCCCCC(=O)C(C)=O1315.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,3-Undecanedione,1TMS,isomer #1CCCCCCCC=C(O[Si](C)(C)C)C(C)=O1566.4Semi standard non polar33892256
2,3-Undecanedione,1TMS,isomer #1CCCCCCCC=C(O[Si](C)(C)C)C(C)=O1498.5Standard non polar33892256
2,3-Undecanedione,1TMS,isomer #2C=C(O[Si](C)(C)C)C(=O)CCCCCCCC1554.7Semi standard non polar33892256
2,3-Undecanedione,1TMS,isomer #2C=C(O[Si](C)(C)C)C(=O)CCCCCCCC1513.5Standard non polar33892256
2,3-Undecanedione,2TMS,isomer #1C=C(O[Si](C)(C)C)C(=CCCCCCCC)O[Si](C)(C)C1673.3Semi standard non polar33892256
2,3-Undecanedione,2TMS,isomer #1C=C(O[Si](C)(C)C)C(=CCCCCCCC)O[Si](C)(C)C1650.8Standard non polar33892256
2,3-Undecanedione,1TBDMS,isomer #1CCCCCCCC=C(O[Si](C)(C)C(C)(C)C)C(C)=O1803.9Semi standard non polar33892256
2,3-Undecanedione,1TBDMS,isomer #1CCCCCCCC=C(O[Si](C)(C)C(C)(C)C)C(C)=O1705.9Standard non polar33892256
2,3-Undecanedione,1TBDMS,isomer #2C=C(O[Si](C)(C)C(C)(C)C)C(=O)CCCCCCCC1757.5Semi standard non polar33892256
2,3-Undecanedione,1TBDMS,isomer #2C=C(O[Si](C)(C)C(C)(C)C)C(=O)CCCCCCCC1690.0Standard non polar33892256
2,3-Undecanedione,2TBDMS,isomer #1C=C(O[Si](C)(C)C(C)(C)C)C(=CCCCCCCC)O[Si](C)(C)C(C)(C)C2132.6Semi standard non polar33892256
2,3-Undecanedione,2TBDMS,isomer #1C=C(O[Si](C)(C)C(C)(C)C)C(=CCCCCCCC)O[Si](C)(C)C(C)(C)C2000.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Undecanedione GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9100000000-54a550220cd4babc8a202017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Undecanedione 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 - 2,3-Undecanedione 10V, Positive-QTOFsplash10-00kr-0900000000-13554c9c4a559c324c012016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Undecanedione 20V, Positive-QTOFsplash10-03y1-7900000000-1b48acf9f314909ac3bb2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Undecanedione 40V, Positive-QTOFsplash10-052f-9000000000-d120ab7118b2b79a28192016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Undecanedione 10V, Negative-QTOFsplash10-001i-0900000000-32b8f783355c43e5af5e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Undecanedione 20V, Negative-QTOFsplash10-001u-2900000000-5349f185c02480220e022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Undecanedione 40V, Negative-QTOFsplash10-014u-9300000000-180fae4ca4bac01624902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Undecanedione 10V, Negative-QTOFsplash10-001i-1900000000-1a122304b95859e154602021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Undecanedione 20V, Negative-QTOFsplash10-000x-4900000000-c8461a24514c3166a2072021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Undecanedione 40V, Negative-QTOFsplash10-0006-9000000000-a3c5127d7df393ea4a402021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Undecanedione 10V, Positive-QTOFsplash10-0abi-9400000000-0f105fc451665b2e99292021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Undecanedione 20V, Positive-QTOFsplash10-0aov-9000000000-2fa59ac65646a788ea342021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Undecanedione 40V, Positive-QTOFsplash10-05mo-9000000000-e8abb913ac565bac8d3c2021-09-24Wishart 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 IDFDB008526
KNApSAcK IDNot Available
Chemspider ID55333
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61404
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .