1,4alpha-Dimethyl-7-Propan-2-Yl-2,3,4,4B,5,6,10,10alpha-Octahydrophenanthrene-1-Carboxylic Acid
[CAS# 17817-95-7]

Identification

• Name: 1,4alpha-Dimethyl-7-Propan-2-Yl-2,3,4,4B,5,6,10,10alpha-Octahydrophenanthrene-1-Carboxylic Acid
• Synonyms: 7-Isopropyl-1,4A-Dimethyl-2,3,4,4B,5,6,10,10A-Octahydrophenanthrene-1-Carboxylic Acid; Oprea1_474955; Nsc226139
• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.46
• CAS Registry Number: 17817-95-7
• SMILES: CC12C(C(CCC1)(C(O)=O)C)CC=C3C2CCC(=C3)C(C)C
• InChI: 1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)
• InChIKey: RSWGJHLUYNHPMX-UHFFFAOYSA-N

Properties

• Density: 1.063g/cm³ (Cal.)
• Boiling point: 439.457°C at 760 mmHg (Cal.)
• Flash point: 208.124°C (Cal.)

References

• (1): Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa. Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices, J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493