CHEBI:77320 - musk xylene

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ChEBI Name musk xylene
ChEBI ID CHEBI:77320
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C12H15N3O6
Net Charge 0
Average Mass 297.26400
Monoisotopic Mass 297.096
InChI InChI=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
InChIKey XMWRWTSZNLOZFN-UHFFFAOYSA-N
SMILES Cc1c(c(C)c(c(c1[N+]([O-])=O)C(C)(C)C)[N+]([O-])=O)[N+]([O-])=O
Roles Classification
Chemical Role(s): explosive
A substance capable of undergoing rapid and highly exothermic decomposition.
Biological Role(s): 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(s): fragrance
A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.
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ChEBI Ontology
Outgoing musk xylene (CHEBI:77320) has functional parent 1,3,5-trinitrobenzene (CHEBI:48113)
musk xylene (CHEBI:77320) has functional parent m-xylene (CHEBI:28488)
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 Sources
1-(1,1-Dimethylethyl)-3,5-dimethyl-2,4,6-trinitrobenzene ChemIDplus
2,4,6-Trinitro-1,3-dimethyl-5-tert-butylbenzene ChemIDplus
2,4,6-Trinitro-3,5-dimethyl-1-tert-butylbenzene ChemIDplus
2,4,6-Trinitro-5-tert-butyl-m-xylene ChemIDplus
5-tert-Butyl-2,4,6-trinitroxylene ChemIDplus
Xylene musk ChemIDplus
Manual Xrefs Databases
C19462 KEGG COMPOUND
Musk_xylene Wikipedia
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Registry Numbers Types Sources
2015910 Reaxys Registry Number Reaxys
81-15-2 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
23451522 PubMed citation Europe PMC
23614546 PubMed citation Europe PMC
Last Modified
13 February 2014