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CHEBI:77320 - musk xylene

ChEBI IDCHEBI:77320
ChEBI Namemusk xylene
Stars
DefinitionA C-nitro compound that is m-xylene bearing three nitro substituents at positions 2, 4 and 6 as well as a tert-butyl group at position 5.
Last Modified13 February 2014
SubmitterSteve
DownloadsMolfile
FormulaC12H15N3O6
Net Charge0
Average Mass297.267
Monoisotopic Mass297.09609
SMILESCc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(C(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O6/c1-6-9(13(16)17)7(2)11(15(20)21)8(12(3,4)5)10(6)14(18)19/h1-5H3
InChIKeyXMWRWTSZNLOZFN-UHFFFAOYSA-N
Wikipedia
Roles Classification
Chemical Role:
explosive  A substance capable of undergoing rapid and highly exothermic decomposition.
Biological Role:
carcinogenic agent  A role played by a chemical compound which is known to induce a process of carcinogenesis by corrupting normal cellular pathways, leading to the acquistion of tumoral capabilities.
Application:
fragrance  A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.
ChEBI Ontology
Outgoing Relation(s)
musk xylene (CHEBI:77320) has functional parent m-xylene (CHEBI:28488)
musk xylene (CHEBI:77320) has functional parent 1,3,5-trinitrobenzene (CHEBI:48113)
musk xylene (CHEBI:77320) has role carcinogenic agent (CHEBI:50903)
musk xylene (CHEBI:77320) has role explosive (CHEBI:63490)
musk xylene (CHEBI:77320) has role fragrance (CHEBI:48318)
musk xylene (CHEBI:77320) is a C-nitro compound (CHEBI:35716)
IUPAC Name 
1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene
Synonyms  Source
2,4,6-Trinitro-5-tert-butyl-m-xyleneChemIDplus
Xylene muskChemIDplus
2,4,6-Trinitro-1,3-dimethyl-5-tert-butylbenzeneChemIDplus
5-tert-Butyl-2,4,6-trinitroxyleneChemIDplus
1-(1,1-Dimethylethyl)-3,5-dimethyl-2,4,6-trinitrobenzeneChemIDplus
2,4,6-Trinitro-3,5-dimethyl-1-tert-butylbenzeneChemIDplus
Manual XrefsDatabases
C19462KEGG COMPOUND
Musk_xyleneWikipedia
Registry NumbersSources
Reaxys:2015910Reaxys
CAS:81-15-2KEGG COMPOUND
CAS:81-15-2ChemIDplus
Citations