Showing metabocard for 4'-tert-Butyl-2',6'-dimethyl-3',5'-dinitroacetophenone (LMDB00753)

IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-07-30 18:16:13 UTC
Update Date2016-08-01 19:17:07 UTC
LmdbLMDB00753
Secondary Accession NumbersNone
Metabolite Identification
Common Name4'-tert-Butyl-2',6'-dimethyl-3',5'-dinitroacetophenone
Description4'-tert-Butyl-2',6'-dimethyl-3',5'-dinitroacetophenone 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. 4'-tert-Butyl-2',6'-dimethyl-3',5'-dinitroacetophenone is a dry, fatty, and musky tasting compound. Based on a literature review very few articles have been published on 4'-tert-Butyl-2',6'-dimethyl-3',5'-dinitroacetophenone.
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 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 NumberNot Available
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
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
Ontology
StatusDetected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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
Biological Properties
Cellular LocationsNot Available
Biofluid Locations and Tissue Locations
  • Feces
  • Plasma
Concentrations
BiofluidStatusValueConditionSpeciesReferenceDetails
FecesDetected but not QuantifiedNot ApplicableNot AvailableOvine details
PlasmaDetected but not QuantifiedNot ApplicableNot AvailableOvine details
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
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available