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Substance Name: Musk xylene
RN: 81-15-2
UNII: 1ZAO16GU5K
InChIKey: XMWRWTSZNLOZFN-UHFFFAOYSA-N

Molecular Formula

  • C12-H15-N3-O6

Molecular Weight

  • 297.266
 

Classification Codes

Classification Codes

  • Skin / Eye Irritant
  • Tumor Data

Superlist Classification Code

  • Overall Carcinogenic Evaluation: Group 3
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Names and Synonyms

Name of Substance

  • Musk xylene

Synonyms

  • 1-(1,1-Dimethylethyl)-3,5-dimethyl-2,4,6-trinitrobenzene
  • 2,4,6-Trinitro-1,3-dimethyl-5-tert-butylbenzene
  • 2,4,6-Trinitro-3,5-dimethyl-1-tert-butylbenzene
  • 2,4,6-Trinitro-5-tert-butyl-m-xylene
  • 4-05-00-01132 (Beilstein Handbook Reference)
  • 5-tert-Butyl-2,4,6-trinitroxylene
  • AI3-09017
  • Benzene, 1-tert-butyl-3,5-dimethyl-2,4,6-trinitro-
  • BRN 2015910
  • CCRIS 2391
  • EINECS 201-329-4
  • HSDB 7692
  • m-Xylene, 5-tert-butyl-2,4,6-trinitro-
  • Musk xylene
  • Musk xylol
  • NSC 59844
  • UNII-1ZAO16GU5K
  • Xylene musk

Systematic Names

  • 5-tert-Butyl-2,4,6-trinitro-m-xylene
  • Benzene, 1-(1,1-dimethylethyl)-3,5-dimethyl-2,4,6-trinitro-
  • m-Xylene, 5-tert-butyl-2,4,6-trinitro- (8CI)
  • Musk xylene

Superlist Names

  • 5-tert-Butyl-2,4,6-trinitro-m-xylene or musk xylene
  • 5-tert-Butyl-2,4,6-trinitro-m-xylene or musk xylene [UN2956] [Flammable solid]
  • Musk xylene
  • UN2956

Registry Numbers

CAS Registry Number

  • 81-15-2

FDA UNII

  • 1ZAO16GU5K

System Generated Number

  • 0000081152

Structure Descriptors

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

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral > 4gm/kg (4000mg/kg)   Food and Chemical Toxicology. Vol. 28, Pg. 581, 1990.
rabbit LD50 skin > 15gm/kg (15000mg/kg)   Bulletin of Environmental Contamination and Toxicology. Vol. 26, Pg. 656, 1981.
rat LD50 oral > 10gm/kg (10000mg/kg)   Bulletin of Environmental Contamination and Toxicology. Vol. 26, Pg. 656, 1981.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 110 deg C   EXP
log P (octanol-water) 4.450 (none)   EST
Atmospheric OH Rate Constant 8.31E-13 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.