1,1,3,3,5-Pentamethyl-4,6-Dinitro-2H-Indene
[CAS 116-66-5]

Identification

• Classification: Food additive >> Food spice >> Natural spice additives
• Name: 1,1,3,3,5-Pentamethyl-4,6-Dinitro-2H-Indene
• Synonyms: 1,1,3,3,5-Pentamethyl-4,6-Dinitro-Indane; 1,1,3,3,5-Pentamethyl-4,6-Dinitroindane; 46376_Riedel
• Molecular Formula: C₁₄H₁₈N₂O₄
• Molecular Weight: 278.31
• CAS Registry Number: 116-66-5
• EINECS: 204-149-4
• SMILES: C1=C2C(=C(C(=C1[N+](=O)[O-])C)[N+](=O)[O-])C(CC2(C)C)(C)C
• InChI: 1S/C14H18N2O4/c1-8-10(15(17)18)6-9-11(12(8)16(19)20)14(4,5)7-13(9,2)3/h6H,7H2,1-5H3
• InChIKey: UHWURQRPEIFIAK-UHFFFAOYSA-N

Properties

• Density: 1.183g/cm³ (Cal.)
• Boiling point: 351.137°C at 760 mmHg (Cal.)
• Flash point: 145.288°C (Cal.)

References

• (1): S. S. Golotvin, E. Vodopianov, R. Pol, B. A. Lefebvre, A. J. Williams, R. D. Rutkowske and T. D. Spitzer. Automated structure verification based on a combination of 1D 1H NMR and 2D 1H–13C HSQC spectra, Magn. Reson. Chem. 2007, 45, 803–813