Musk xylene

C₁₂H₁₅N₃O₆CAS 81-15-2297.27 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₂H₁₅N₃O₆
Molar mass: 297.27 g/mol
Exact mass: 297.0961 Da
Density: 0.77 g/mL
Melting point: 110 °C
Boiling point: 392.3 °C
Water solubility: 150 µg/L (22 °C)
logP: 3.33Crippen estimate
Polar surface area: 129.4 Å²
H-bond donors / acceptors: 0 / 6
Rotatable bonds: 3

Hazards

Warning

H201 (Deleted) Explosive; mass explosion hazardExplosives
H351 Suspected of causing cancerCarcinogenicity
H400 Very toxic to aquatic lifeHazardous to the aquatic environment, acute hazard
H410 Very toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI), via PubChem.

Precautionary statements

P203, P210, P230, P240, P250, P273, P280, P318, P370+P380, P372, P373, P391, P401, P405, P501

Identifiers

CAS number

81-15-2

SMILES

Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(C(C)(C)C)c1[N+](=O)[O-]

InChIKey

XMWRWTSZNLOZFN-UHFFFAOYSA-N

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

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

12 names

Benzene, 1-(1,1-dimethylethyl)-3,5-dimethyl-2,4,6-trinitro-
m-Xylene, 5-tert-butyl-2,4,6-trinitro-
1-(1,1-Dimethylethyl)-3,5-dimethyl-2,4,6-trinitrobenzene
1-tert-Butyl-3,5-dimethyl-2,4,6-trinitrobenzene
5-tert-Butyl-2,4,6-trinitro-m-xylene
Musk xylol
2,4,6-Trinitro-5-tert-butyl-m-xylene
Xylene musk
2,4,6-Trinitro-1,3-dimethyl-5-tert-butylbenzene
2,4,6-Trinitro-3,5-dimethyl-tert-butylbenzene
Moschus xylol
NSC 59844

Work with Musk xylene

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Musk tibetene145-39-185 % similar Musk ketone81-14-166 % similar 1,2,4,5-Tetramethyl-3,6-dinitrobenzene5465-13-462 % similar 1,3,5-Tris(1,1-dimethylethyl)-2-nitrobenzene4074-25-346 % similar Musk ambrette83-66-944 % similar 2,3,5-Trimethyl-4-nitropyridine 1-oxide86604-79-740 % similar 5-Bromo-2-hydroxy-3-nitro-4-picoline228410-90-039 % similar Trinitro-m-cresol602-99-338 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Dinitrophenyl-ε-aminocaproic acid10466-72-5 Triglycidyl isocyanurate2451-62-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia