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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:58:28 UTC
Update Date2022-03-07 02:54:01 UTC
HMDB IDHMDB0034181
Secondary Accession Numbers
  • HMDB34181
Metabolite Identification
Common Name3-Methylcyclopentadecanone
Description3-Methylcyclopentadecanone 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. 3-Methylcyclopentadecanone is a sweet, animal, and fatty tasting compound. Based on a literature review very few articles have been published on 3-Methylcyclopentadecanone.
Structure
Data?1563862523
Synonyms
ValueSource
(+/-)-musconeHMDB
3-Methyl-1-cyclopentadecanoneHMDB
3-Methyl-cyclopentadecanoneHMDB
3-Methylcyclopentadecan-1-oneHMDB
5-Methyl-1-cyclopentadecanoneHMDB
DL-3-MethylcyclopentadecanoneHMDB, MeSH
DL-MusconeHMDB
ExaltoneHMDB
FEMA 3434HMDB
MethylexaltoneHMDB
Moschus ketoneHMDB
MusconeHMDB
MuskoneHMDB, MeSH
3-MethylcyclopentadecanoneMeSH
Chemical FormulaC16H30O
Average Molecular Weight238.4088
Monoisotopic Molecular Weight238.229665582
IUPAC Name3-methylcyclopentadecan-1-one
Traditional Namecyclopentadecanone, 3-methyl-
CAS Registry Number541-91-3
SMILES
CC1CCCCCCCCCCCCC(=O)C1
InChI Identifier
InChI=1S/C16H30O/c1-15-12-10-8-6-4-2-3-5-7-9-11-13-16(17)14-15/h15H,2-14H2,1H3
InChI KeyALHUZKCOMYUFRB-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
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point8.60 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point320.00 to 329.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP6.100 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00021 g/LALOGPS
logP5.95ALOGPS
logP5.78ChemAxon
logS-6ALOGPS
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity74.2 m³·mol⁻¹ChemAxon
Polarizability30.43 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+160.54631661259
DarkChem[M-H]-158.42231661259
DeepCCS[M+H]+166.21130932474
DeepCCS[M-H]-162.19130932474
DeepCCS[M-2H]-199.99330932474
DeepCCS[M+Na]+175.65630932474
AllCCS[M+H]+161.032859911
AllCCS[M+H-H2O]+157.232859911
AllCCS[M+NH4]+164.532859911
AllCCS[M+Na]+165.532859911
AllCCS[M-H]-166.732859911
AllCCS[M+Na-2H]-167.432859911
AllCCS[M+HCOO]-168.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-MethylcyclopentadecanoneCC1CCCCCCCCCCCCC(=O)C12281.8Standard polar33892256
3-MethylcyclopentadecanoneCC1CCCCCCCCCCCCC(=O)C11864.7Standard non polar33892256
3-MethylcyclopentadecanoneCC1CCCCCCCCCCCCC(=O)C11906.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Methylcyclopentadecanone,1TMS,isomer #1CC1C=C(O[Si](C)(C)C)CCCCCCCCCCCC12020.6Semi standard non polar33892256
3-Methylcyclopentadecanone,1TMS,isomer #1CC1C=C(O[Si](C)(C)C)CCCCCCCCCCCC11971.6Standard non polar33892256
3-Methylcyclopentadecanone,1TMS,isomer #2CC1CCCCCCCCCCCC=C(O[Si](C)(C)C)C11999.5Semi standard non polar33892256
3-Methylcyclopentadecanone,1TMS,isomer #2CC1CCCCCCCCCCCC=C(O[Si](C)(C)C)C11977.1Standard non polar33892256
3-Methylcyclopentadecanone,1TBDMS,isomer #1CC1C=C(O[Si](C)(C)C(C)(C)C)CCCCCCCCCCCC12279.2Semi standard non polar33892256
3-Methylcyclopentadecanone,1TBDMS,isomer #1CC1C=C(O[Si](C)(C)C(C)(C)C)CCCCCCCCCCCC12111.6Standard non polar33892256
3-Methylcyclopentadecanone,1TBDMS,isomer #2CC1CCCCCCCCCCCC=C(O[Si](C)(C)C(C)(C)C)C12251.2Semi standard non polar33892256
3-Methylcyclopentadecanone,1TBDMS,isomer #2CC1CCCCCCCCCCCC=C(O[Si](C)(C)C(C)(C)C)C12110.9Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylcyclopentadecanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-0090000000-5dd8bf35694d7ec1ea222017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylcyclopentadecanone 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-Methylcyclopentadecanone 10V, Positive-QTOFsplash10-000i-0290000000-22a13bdaf4faf595091f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcyclopentadecanone 20V, Positive-QTOFsplash10-00lj-1920000000-8ad1b6299f0499d4aa1a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcyclopentadecanone 40V, Positive-QTOFsplash10-00ls-0900000000-1aef44306f818f88c3b92015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcyclopentadecanone 10V, Negative-QTOFsplash10-000i-0090000000-9a0029d6785687dfa75c2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcyclopentadecanone 20V, Negative-QTOFsplash10-000i-0290000000-bbf555cacd38b4db9c7d2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcyclopentadecanone 40V, Negative-QTOFsplash10-052f-8970000000-502b6391df8a93f9443b2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcyclopentadecanone 10V, Negative-QTOFsplash10-000i-0090000000-0a6dd90f6443760f4b2c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcyclopentadecanone 20V, Negative-QTOFsplash10-000i-0090000000-0a6dd90f6443760f4b2c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcyclopentadecanone 40V, Negative-QTOFsplash10-000i-0090000000-1a76fce738f4c8fa8e162021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcyclopentadecanone 10V, Positive-QTOFsplash10-000i-0090000000-e00cb517213f30327ae52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcyclopentadecanone 20V, Positive-QTOFsplash10-00dr-0090000000-c7a62b5cbf385302dd372021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcyclopentadecanone 40V, Positive-QTOFsplash10-00dr-0090000000-9413ad3179b67997ef562021-09-24Wishart 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 IDFDB012473
KNApSAcK IDC00051678
Chemspider ID10483
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10947
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1025391
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.. .