Compound: Musk xylene
SMILES: O=[N+]([O-])c1c(c([N+](=O)[O-])c(C)c(c1C)[N+](=O)[O-])C(C)(C)C
InChIKey: XMWRWTSZNLOZFN-UHFFFAOYSA-N
Synonyms: Musk xylene, Musk xylol, 81-15-2, Xylene musk, 2,4,6-Trinitro-1,3-dimethyl-5-tert-butylbenzene, 5-tert-Butyl-2,4,6-trinitro-m-xylene, 5-tert-Butyl-2,4,6-trinitroxylene, 1-tert-Butyl-3,5-dimethyl-2,4,6-trinitrobenzene, 2,4,6-Trinitro-5-tert-butyl-m-xylene, m-Xylene, 5-tert-butyl-2,4,6-trinitro-, 2,4,6-Trinitro-3,5-dimethyl-1-tert-butylbenzene, DTXSID1021405, 1-(1,1-Dimethylethyl)-3,5-dimethyl-2,4,6-trinitrobenzene, 1ZAO16GU5K, Benzene, 1-tert-butyl-3,5-dimethyl-2,4,6-trinitro-, BENZENE, 1-(1,1-DIMETHYLETHYL)-3,5-DIMETHYL-2,4,6-TRINITRO-, NSC-59844, DTXCID901405, CHEBI:77320, 2,4,6-Trinitro-3,5-dimethyl-tert-butylbenzene, RefChem:926263, 201-329-4, NSC 59844, 1-tert-butyl-3,5-dimethyl-2,4,6-trinitro-benzene, 1-(tert-butyl)-3,5-dimethyl-2,4,6-trinitrobenzene, CCRIS 2391, EINECS 201-329-4, UN2956, UNII-1ZAO16GU5K, BRN 2015910, AI3-09017, HSDB 7692, MOSCHUS XYLOL, MUSK XYLENE [HSDB], MUSK XYLENE [IARC], 4-05-00-01132 (Beilstein Handbook Reference), MUSK XYLENE [WHO-DD], SCHEMBL273394, CHEMBL228513, NSC59844, Tox21_302248, MFCD00024270, 5-t-Butyl-2,4,6-trinitro-m-xylene, AKOS015890367, Benzene,5-dimethyl-2,4,6-trinitro-, CAS-81-15-2, Musk xylene 10 microg/mL in Cyclohexane, NCGC00255244-01, Musk xylene 100 microg/mL in Cyclohexane, NS00005056, 2,6-Trinitro-3,5-dimethyl-tert-butylbenzene, C19462, 1-t-butyl-3,5-dimethyl-2,4,6-trinitrobenzene, 2,4,6-Trinitro-1,3-dimethyl-5-t-butylbenzene, 2,6-Trinitro-1,3-dimethyl-5-tert-butylbenzene, Q425330, 5-tert-Butyl-2,4,6-trinitro-m-xylene or musk xylene, Benzene,1-dimethylethyl)-3,5-dimethyl-2,4,6-trinitro-, 5-tert-Butyl-2,4,6-trinitro-m-xylene or musk xylene [UN2956]  [Flammable solid]
Theoretical properties:
molecular_formula: C12H15N3O6
molecular_weight: 297.26 g/mol
exact_mass: 297.09608521 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 1
heavy_atom_count: 21
topological_polar_surface_area: 137 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Plates, needles from alcohol
color: Plates, needles from alcohol
odor: Strong musk odor
melting_point: 111.5 °C
density: 0.77 g/cu cm
solubility: In water, 0.15 mg/L at 22 °C
vapor_pressure: 2.25X10-7 mm Hg at 25 °C
Descriptions:
pubchem: Musk xylene is 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. It has a role as a fragrance, a carcinogenic agent and an explosive. It is functionally related to a m-xylene and a 1,3,5-trinitrobenzene.
chebi: A <em>C</em>-nitro compound that is <em>m</em>-xylene bearing three nitro substituents at positions 2, 4 and 6 as well as a <em>tert</em>-butyl group at position 5.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Musk xylene is a synthetic musk fragrance which mimics natural musk. It has been used as a perfume fixative in a wide variety of consumer products, and is still used in some cosmetics and fragrances.
Musk xylene was once the most widely used of the "nitro-musks", but its use has declined sharply since the mid-1980s due to safety and environmental concerns. Its explosive and carcinogenic hazards are recognized to be borderline, and musk xylene is a useful example of the lowest level of such risks which need to be taken into account. However, it is a very persistent and very bioaccumulative pollutant in the aquatic environment (vPvB substance), and is the first substance to be proposed as a "substance of very high concern" (SVHC) for these reasons alone under the European Union REACH Regulation. Since no company has applied for authorisation, it is banned in the EU.