Cholest-5-en-3-ol (3b)-, 3-octanoate (1182-42-9)

The Cholesteryl caprylate, with CAS registry number of 1182-42-9, has the systematic name of (3beta)-cholest-5-ene-3-yl octanoate, and its product categories are various, including Cholesteryl Compounds (Liquid Crystals); Functional Materials; Liquid Crystals & Related Compounds. You should be cautious while dealing with this white fine crystalline powder, and acoid to contact with your eyes and skin. The chemical is usually used for breath tests for detection of pancreatic insufficiency in rats.

The characteristics of this chemical are as followings: (1)ACD/LogP: 13.89; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 13.89; (4)ACD/LogD (pH 7.4): 13.89; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 13; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.51; (14)Molar Refractivity: 157.34 cm³; (15)Molar Volume: 525.8 cm³; (16)Polarizability: 62.37×10^-24cm³; (17)Surface Tension: 37.5 dyne/cm; (18)Density: 0.97 g/cm³; (19)Flash Point: 293.7 °C; (20)Enthalpy of Vaporization: 84.87 kJ/mol; (21)Boiling Point: 565 °C at 760 mmHg; (22)Vapour Pressure: 8.69E-13 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O[C@@H]4C/C3=C/C[C@@H]1[C@H](CC[C@]2([C@H]1CC[C@@H]2[C@H](C)CCCC(C)C)C)[C@@]3(C)CC4)CCCCCCC
(2)InChI: InChI=1/C35H60O2/c1-7-8-9-10-11-15-33(36)37-28-20-22-34(5)27(24-28)16-17-29-31-19-18-30(26(4)14-12-13-25(2)3)35(31,6)23-21-32(29)34/h16,25-26,28-32H,7-15,17-24H2,1-6H3/t26-,28+,29+,30-,31+,32+,34+,35-/m1/s1
(3)InChIKey: SKLBBRQPVZDTNM-SJTWHRLHBE