1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene

• ChemBase ID: 107737
• Molecular Formular: C12H15N3O6
• Molecular Mass: 297.264
• Monoisotopic Mass: 297.09608522
• SMILES: Cc1c(c(c(c(C)c1[N+](=O)[O-])[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(C)c([N+](=O)[O-])c(c(c1C(C)(C)C)[N+](=O)[O-])C
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene
• IUPAC Systematic name: 1-tert-Butyl-3,5-dimethyl-2,4,6-trinitrobenzene
• IUPAC Traditional name: musk xylene
• Synonyms: 1-tert-Butyl-3,5-dimethyl-2,4,6-trinitrobenzene; 2,4,6-Trinitro-5-tert-butyl-m-xylene; 5-tert-Butyl-2,4,6-trinitro-m-xylene; Moschus xylol; Musk xylol; NSC 59844; Xylene Musk; 2,4,6-Trinitro-1,3-dimethyl-5-tert-butylbenzene; 2,4,6-Trinitro-3,5-dimethyl-tert-butylbenzene; 2,4,6-TRINITRO-1-tert-BUTYL-3,5-DIMETHYLBENZENE; Musk xylene; Musk xylene solution; 二甲苯麝香 溶液

Database IDs

• CAS Number: 81-15-2
• EC Number: 200-835-2; 201-329-4
• MDL Number: MFCD00024270
• Beilstein Number: 2015910
• PubChem SID: 162095454; 24870103
• PubChem CID: 62329
• CHEMBL: 228513
• Chemspider ID: 56123
• KEGG ID: C19462
• MeSH Name: musk+xylene
• Wikipedia Title: Musk_xylene

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.3650975
• LogD (pH = 7.4): 4.3650975
• Log P: 4.3650975
• Molar Refractivity: 76.7804 cm^3
• Polarizability: 26.957434 Å^3
• Polar Surface Area: 137.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 150 ng dm^-1 in water
• Apperance: Yellow crystals
• Melting Point: 110°C
• Flash Point: 2 °C; 35.6 °F
• Auto Ignition Point: 305–341 °C
• Vapor Pressure: 9.7 mPa (at 40 °C)
• Partition Coefficient: 4.369
• Odor: Musk-like

Safety Information

• European Hazard Symbols: Explosive (E); Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 1648; 2956
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/21/22-36; R2, R40, R50/53
• Safety Statements: 16-36/37; S2, S36/37, S46, S60, S61
• EU Index: 609-068-00-1
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H318-H332
• GHS Precautionary statements: P210-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1648 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in acetonitrile
• Grade: analytical standard, for environmental analysis

DETAILS

MP Biomedicals - 05204822

MP Biomedicals Rare Chemical collection

Toronto Research Chemicals - M800200

Musk Xylene is a synthetic nitro musk. Musk Xylene is used in fragrances and soap to mimic natural musk. Studies suggest that formation of Xylene Musk adducts of rainbow trout Hb can be potentially used as biomarker of exposure.

REFERENCES

• Wisneski, H.S. et al.: Cosm. Toil., 111, 73 (1996)
• Kafferlein, H. et al.: Crit. Rev. Toxicol., 28, 431 (1996)
• Mottaleb, M.A. et al.: Aquat. Toxicol., 67, 315 (1996)