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107660-10-6

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Basic Information
CAS No.: 107660-10-6
Name: 3-beta-Hydroxy-olean-12-en-28-oic acid butyrate
Article Data: 5
Molecular Structure:
Molecular Structure of 107660-10-6 (3-beta-Hydroxy-olean-12-en-28-oic acid butyrate)
Formula: C34H54O4
Molecular Weight: 526.8
Synonyms: Olean-12-en-28-oicacid, 3b-hydroxy-, butyrate (7CI);
Density: 1.08 g/cm3
Boiling Point: 586.6 °C at 760 mmHg
Flash Point: 174.3 °C
PSA: 63.60000
LogP: 8.58460
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Specification

The 3-Beta-Hydroxy-olean-12-en-28-oic acid butyrate, with the CAS registry number 107660-10-6, is also known as 3β-Hydroxy-olean-12-en-28-oic acid butyrate. 3-Beta-Hydroxy-olean-12-en-28-oic acid butyrate belongs to the product category of Pentacyclic triterpenes. This chemical's molecular formula is C34H54O4 and molecular weight is 526.79. What's more, its systematic name is called Olean-12-en-28-oic acid, 3-(1-oxobutoxy)-, (3β)-. 

Physical properties about this chemical are: (1) ACD/LogP: 11.02; (2) # of Rule of 5 Violations: 2; (3) ACD/LogD (pH 5.5): 10.09; (4) ACD/LogD (pH 7.4): 8.29; (5) ACD/BCF (pH 5.5): 1000000; (6) ACD/BCF (pH 7.4): 260930.23; (7) ACD/KOC (pH 5.5): 2797411.5; (8) ACD/KOC (pH 7.4): 44021.4; (9) #H bond acceptors: 4; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 5; (12) Polar Surface Area: 63.6 Å2; (13) Index of Refraction: 1.541; (14) Molar Refractivity: 152.42 cm3; (15) Molar Volume: 484.7 cm3; (16) Surface Tension: 43.6 dyne/cm; (17) Density: 1.08 g/cm3; (18) Flash Point: 174.3 °C; (19) Enthalpy of Vaporization: 95.71 kJ/mol; (20) Boiling Point: 586.6 °C at 760 mmHg; (21) Vapour Pressure: 2.78E-15 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CCCC(=O)O[C@@H]1[C@@]([C@H]2[C@@]([C@@H]3[C@]([C@]4(C(=CC3)[C@H]5[C@@](CC4)(CC[C@@](C5)(C)C)C(=O)O)C)(CC2)C)(CC1)C)(C)
(2) InChI: InChI=1/C34H54O4/c1-9-10-27(35)38-26-14-15-31(6)24(30(26,4)5)13-16-33(8)25(31)12-11-22-23-21-29(2,3)17-19-34(23,28(36)37)20-18-32(22,33)7/h11,23-26H,9-10,12-21H2,1-8H3,(H,36,37)/t23-,24-,25+,26-,31-,32+,33+,34-/m0/s1
(3) InChIKey: DMPHLXCNYAYZNW-VBIFBOFQBF