MUSK, KETONE (CHEM006841)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:18:18 UTC
Update Date2026-03-26 19:29:42 UTC
Accession NumberCHEM006841
Identification
Common NameMUSK, KETONE
ClassSmall Molecule
Description4'-tert-Butyl-2',6'-dimethyl-3',5'-dinitroacetophenone is listed in the EAFUS Food Additive Database (Jan 2001
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • My Exposome Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(4-Tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanoneHMDB
1-Acetyl-4-tert-butyl-2,6-dimethyl-3,5-dinitrobenzeneHMDB
1-[4-(1,1-Dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl]ethanone, 9ciHMDB
2,6-Dimethyl-3,5-dinitro-4-t-butylacetophenoneHMDB, MeSH
2,6-Dimethyl-3,5-dinitro-4-tert-butylacetophenoneHMDB
2,6-dinitro-3,5-DIMETHYL-4-acetyl-tert-butylbenzeneHMDB
2,6-dinitro-3,5-Dimethyl-4-acetyl-tertbutylbenzeneHMDB
2-Acetyl-5-tert-butyl-4,6-dinitroxyleneHMDB, MeSH
3,5-dinitro-2,6-Dimethyl-4-tert-butyl acetophenoneHMDB
3,5-dinitro-2,6-Dimethyl-4-tert-butylacetophenoneHMDB
4'-Tert-butyl-2', 6'-dimethyl-3',5'-dinitroacetophenoneHMDB
4'-Tert-butyl-2',6'-dimethyl-3',5'-dinitro-acetophenoneHMDB
4-t-Butyl-2,6-dimethyl-3,5-dinitroacetophenoneHMDB
4-Tert-butyl-2,6-dimethyl-3,5-dinitroacetophenoneHMDB
4-Tert-butyl-2,6-dimethyl-3,5-dinitroactophenoneHMDB
4-Tert-butyl-3,5-dinitro-2,6-dimethylacetophenoneHMDB
Acetyl-dinitro-butyl-xyleneHMDB
dinitro-Tert-butylxylyl methyl ketoneHMDB
Ketone moschusHMDB
Ketone muskHMDB
Musk ketoneHMDB
1-(4-(1,1-Dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl)ethanoneMeSH, HMDB
Chemical FormulaC14H18N2O5
Average Molecular Mass294.303 g/mol
Monoisotopic Mass294.122 g/mol
CAS Registry Number81-14-1
IUPAC Name1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethan-1-one
Traditional Namemusk ketone
SMILESCC(=O)C1=C(C)C(=C(C(=C1C)N(=O)=O)C(C)(C)C)N(=O)=O
InChI IdentifierInChI=1S/C14H18N2O5/c1-7-10(9(3)17)8(2)13(16(20)21)11(14(4,5)6)12(7)15(18)19/h1-6H3
InChI KeyWXCMHFPAUCOJIG-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Acetophenone
  • Nitrotoluene
  • Nitrobenzene
  • Phenylpropane
  • Nitroaromatic compound
  • Benzoyl
  • M-xylene
  • Xylene
  • Aryl alkyl ketone
  • Monocyclic benzene moiety
  • Benzenoid
  • C-nitro compound
  • Organic nitro compound
  • Organic 1,3-dipolar compound
  • Organic oxoazanium
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0046 g/LALOGPS
logP3.28ALOGPS
logP3.98ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)15.83ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area108.71 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity79.86 m³·mol⁻¹ChemAxon
Polarizability28.99 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004i-1390000000-d4f2203212989523e372Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004i-1390000000-d4f2203212989523e372Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-055f-9760000000-65f9a673b6096b2ce8aaSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-03di-0900000000-b3f8528783ed61b3801dSpectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0fl0-0390000000-21b8ddc73f221dcb78a8Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-03di-0900000000-79dceec85846e2212ad3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-8d8a5fc4cde1322ecfa8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-007a-0090000000-c490e29807813b8df33fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dr-1090000000-f9ec8f13c60f4e39a3dbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-12160537c076be60653dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0090000000-dff17135298f99f3e6b5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000m-1090000000-8ad04d35f883d043a24fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-7ca3d7ee8df5360f09c0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0090000000-7ca3d7ee8df5360f09c0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0090000000-7ca3d7ee8df5360f09c0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-196a15ef703933e5f1cfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0090000000-196a15ef703933e5f1cfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0090000000-196a15ef703933e5f1cfSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0031865
FooDB IDFDB008549
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID6417
ChEBI IDNot Available
PubChem Compound ID6669
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.