1-(1,1-Dimethylethyl)-3,4,5-Trimethyl-2,6-Dinitro-Benzene
[CAS# 145-39-1]

Identification

• Classification: Flavors and spices >> Synthetic spice >> Musk and macrocyclic spices >> Nitro musk
• Name: 1-(1,1-Dimethylethyl)-3,4,5-Trimethyl-2,6-Dinitro-Benzene
• Synonyms: 1-Tert-Butyl-3,4,5-Trimethyl-2,6-Dinitro-Benzene; 5-Tert-Butyl-4,6-Dinitro-1,2,3-Trimethylbenzene; 5-Tert-Butyl-1,2,3-Trimethyl-4,6-Dinitrobenzene
• Molecular Formula: C₁₃H₁₈N₂O₄
• Molecular Weight: 266.30
• CAS Registry Number: 145-39-1
• EINECS: 205-651-6
• SMILES: CC(C1=C([N+]([O-])=O)C(=C(C(=C1[N+]([O-])=O)C)C)C)(C)C
• InChI: 1S/C13H18N2O4/c1-7-8(2)11(14(16)17)10(13(4,5)6)12(9(7)3)15(18)19/h1-6H3
• InChIKey: MINYPECWDZURGR-UHFFFAOYSA-N

Properties

• Density: 1.165g/cm³ (Cal.)
• Boiling point: 391.01°C at 760 mmHg (Cal.)
• Flash point: 174.583°C (Cal.)