Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:05:07 UTC
Update Date2023-02-21 17:28:41 UTC
HMDB IDHMDB0041404
Secondary Accession Numbers
  • HMDB41404
Metabolite Identification
Common Name2-Methylcyclododecanone
Description2-Methylcyclododecanone belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. 2-Methylcyclododecanone has been detected, but not quantified in, herbs and spices. This could make 2-methylcyclododecanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Methylcyclododecanone.
Structure
Data?1677000521
Synonyms
ValueSource
2-Methyl-cyclododecanoneHMDB
Chemical FormulaC13H24O
Average Molecular Weight196.3291
Monoisotopic Molecular Weight196.18271539
IUPAC Name2-methylcyclododecan-1-one
Traditional Name2-methylcyclododecan-1-one
CAS Registry Number16837-94-8
SMILES
CC1CCCCCCCCCCC1=O
InChI Identifier
InChI=1S/C13H24O/c1-12-10-8-6-4-2-3-5-7-9-11-13(12)14/h12H,2-11H2,1H3
InChI KeyJJUNXABENLJLAY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclic ketones
Alternative Parents
Substituents
  • Cyclic ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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 PointNot AvailableNot Available
Water Solubility6.68 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0024 g/LALOGPS
logP4.65ALOGPS
logP4.7ChemAxon
logS-4.9ALOGPS
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity60.43 m³·mol⁻¹ChemAxon
Polarizability24.46 ųChemAxon
Number of Rings1ChemAxon
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]+146.52631661259
DarkChem[M-H]-143.5931661259
DeepCCS[M+H]+152.76830932474
DeepCCS[M-H]-148.91630932474
DeepCCS[M-2H]-186.31430932474
DeepCCS[M+Na]+161.78830932474
AllCCS[M+H]+147.632859911
AllCCS[M+H-H2O]+143.432859911
AllCCS[M+NH4]+151.432859911
AllCCS[M+Na]+152.632859911
AllCCS[M-H]-153.232859911
AllCCS[M+Na-2H]-154.232859911
AllCCS[M+HCOO]-155.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-MethylcyclododecanoneCC1CCCCCCCCCCC1=O2038.9Standard polar33892256
2-MethylcyclododecanoneCC1CCCCCCCCCCC1=O1541.8Standard non polar33892256
2-MethylcyclododecanoneCC1CCCCCCCCCCC1=O1580.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Methylcyclododecanone,1TMS,isomer #1CC1=C(O[Si](C)(C)C)CCCCCCCCCC11740.3Semi standard non polar33892256
2-Methylcyclododecanone,1TMS,isomer #1CC1=C(O[Si](C)(C)C)CCCCCCCCCC11726.5Standard non polar33892256
2-Methylcyclododecanone,1TMS,isomer #2CC1CCCCCCCCCC=C1O[Si](C)(C)C1706.3Semi standard non polar33892256
2-Methylcyclododecanone,1TMS,isomer #2CC1CCCCCCCCCC=C1O[Si](C)(C)C1698.4Standard non polar33892256
2-Methylcyclododecanone,1TBDMS,isomer #1CC1=C(O[Si](C)(C)C(C)(C)C)CCCCCCCCCC11979.1Semi standard non polar33892256
2-Methylcyclododecanone,1TBDMS,isomer #1CC1=C(O[Si](C)(C)C(C)(C)C)CCCCCCCCCC11885.0Standard non polar33892256
2-Methylcyclododecanone,1TBDMS,isomer #2CC1CCCCCCCCCC=C1O[Si](C)(C)C(C)(C)C1963.3Semi standard non polar33892256
2-Methylcyclododecanone,1TBDMS,isomer #2CC1CCCCCCCCCC=C1O[Si](C)(C)C(C)(C)C1806.4Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylcyclododecanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-0900000000-0e5f749fbe28f1f0a6f02017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylcyclododecanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylcyclododecanone 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-Methylcyclododecanone 10V, Positive-QTOFsplash10-0002-0900000000-985718219e35222d4d302017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylcyclododecanone 20V, Positive-QTOFsplash10-0002-0900000000-8aedc24e7fbc2e6dbaf72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylcyclododecanone 40V, Positive-QTOFsplash10-004i-0900000000-a34959a6dae85989bb5e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylcyclododecanone 10V, Negative-QTOFsplash10-0002-0900000000-fbc0b019ec1b870990fa2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylcyclododecanone 20V, Negative-QTOFsplash10-0002-0900000000-6b0f09590eb7905e3da22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylcyclododecanone 40V, Negative-QTOFsplash10-004j-0900000000-a91e6883988032febf462017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylcyclododecanone 10V, Negative-QTOFsplash10-0002-0900000000-95583d313ba2d4ace4b12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylcyclododecanone 20V, Negative-QTOFsplash10-0002-0900000000-95583d313ba2d4ace4b12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylcyclododecanone 40V, Negative-QTOFsplash10-0006-0900000000-3a00b7a52d79552ebcbe2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylcyclododecanone 10V, Positive-QTOFsplash10-002b-0900000000-36399401dc76b253c3c22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylcyclododecanone 20V, Positive-QTOFsplash10-004i-0900000000-e3cd01084575fbd40cf82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylcyclododecanone 40V, Positive-QTOFsplash10-03fr-0900000000-c9cc2c9aff24d50892392021-09-22Wishart 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 IDFDB021343
KNApSAcK IDNot Available
Chemspider ID473095
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound543426
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1892081
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.. .