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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:46:02 UTC
Update Date2019-07-23 06:09:42 UTC
HMDB IDHMDB0031865
Secondary Accession Numbers
  • HMDB31865
Metabolite Identification
Common Name4'-tert-Butyl-2',6'-dimethyl-3',5'-dinitroacetophenone
Description4'-tert-Butyl-2',6'-dimethyl-3',5'-dinitroacetophenone is listed in the EAFUS Food Additive Database (Jan 2001
Structure
Data?1563862182
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
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
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
Chemical FormulaC14H18N2O5
Average Molecular Weight294.3031
Monoisotopic Molecular Weight294.121571696
IUPAC Name1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethan-1-one
Traditional Namemusk ketone
CAS Registry Number81-14-1
SMILES
CC(=O)C1=C(C)C(=C(C(=C1C)N(=O)=O)C(C)(C)C)N(=O)=O
InChI Identifier
InChI=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
DescriptionThis compound 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
Ontology
Disposition

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point135.5 - 136 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.00046 mg/mLNot Available
LogP4.30Not 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 RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004i-1390000000-d4f2203212989523e372JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004i-1390000000-d4f2203212989523e372JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-055f-9760000000-65f9a673b6096b2ce8aaJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-8d8a5fc4cde1322ecfa8JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-007a-0090000000-c490e29807813b8df33fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dr-1090000000-f9ec8f13c60f4e39a3dbJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-12160537c076be60653dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0090000000-dff17135298f99f3e6b5JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000m-1090000000-8ad04d35f883d043a24fJSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Extracellular
  • 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
FoodDB IDFDB008549
KNApSAcK IDNot Available
Chemspider ID6417
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6669
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH 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.. .