Record Information
Version1.0
Creation date2010-04-08 22:10:11 UTC
Update date2015-07-20 22:50:52 UTC
Primary IDFDB012473
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Methylcyclopentadecanone
Description3-Methylcyclopentadecanone, also known as (+/-)-muscone or exaltone, 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 an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Methylcyclopentadecanone is a sweet, animal, and fatty tasting compound.
CAS Number541-91-3
Structure
Thumb
Synonyms
SynonymSource
(+/-)-musconeHMDB
3-Methyl-1-cyclopentadecanoneHMDB
3-Methyl-cyclopentadecanoneHMDB
3-Methylcyclopentadecan-1-oneHMDB
5-Methyl-1-cyclopentadecanoneHMDB
DL-3-MethylcyclopentadecanoneHMDB
DL-MusconeHMDB
ExaltoneHMDB
FEMA 3434HMDB
MethylexaltoneHMDB
Moschus ketoneHMDB
MusconeHMDB
MuskoneHMDB
3-MethylcyclopentadecanoneMeSH
(±)-Musconemanual
3-Methylcyclopentadecanone, dl-biospider
Cyclopentadecanone, 3-methyl-biospider
Predicted 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 FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC16H30O
IUPAC name3-methylcyclopentadecan-1-one
InChI IdentifierInChI=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
Isomeric SMILESCC1CCCCCCCCCCCCC(=O)C1
Average Molecular Weight238.4088
Monoisotopic Molecular Weight238.229665582
Classification
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

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 80.61%; H 12.68%; O 6.71%DFC
Melting PointNot Available
Boiling PointBoiling Pt : 329 oC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-0090000000-5dd8bf35694d7ec1ea22JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0290000000-22a13bdaf4faf595091fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00lj-1920000000-8ad1b6299f0499d4aa1aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ls-0900000000-1aef44306f818f88c3b9JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-9a0029d6785687dfa75cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0290000000-bbf555cacd38b4db9c7dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-8970000000-502b6391df8a93f9443bJSpectraViewer
ChemSpider ID10483
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID10947
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34181
CRC / DFC (Dictionary of Food Compounds) IDHHF93-W:HHF93-W
EAFUS ID2301
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1025391
SuperScent IDNot Available
Wikipedia IDMuscone
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
musk
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
animal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
powdery
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fatty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
natural
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference