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303114-51-4

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Basic Information
CAS No.: 303114-51-4
Name: Benzyl oleanolate
Article Data: 54
Molecular Structure:
Molecular Structure of 303114-51-4 (Benzyl oleanolate)
Formula: C37H54O3
Molecular Weight: 546.834
Synonyms: Benzyloleanolate;Oleanolic acid benzyl ester;
Density: 1.098 g/cm3
Boiling Point: 604.224 °C at 760 mmHg
Flash Point: 217.48 °C
PSA: 46.53000
LogP: 8.89240
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Specification

This chemical is called Benzyl oleanolate, and its systematic name is benzyl (3β)-3-hydroxyolean-12-en-28-oate. With the molecular formula of C37H54O3, its molecular weight is 546.83. In addition, the CAS registry number of this chemical is 303114-51-4, and its product category is Pentacyclic Tdriterpene.

Other characteristics of the Benzyl oleanolate can be summarised as followings: (1)ACD/LogP: 11.15; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 11; (4)ACD/LogD (pH 7.4): 11; (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: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 46.53 Å2; (13)Index of Refraction: 1.569; (14)Molar Refractivity: 163.125 cm3; (15)Molar Volume: 497.991 cm3; (16)Polarizability: 64.668×10-24cm3; (17)Surface Tension: 45.634 dyne/cm; (18)Density: 1.098 g/cm3; (19)Flash Point: 217.48 °C; (20)Enthalpy of Vaporization: 94.486 kJ/mol; (21)Boiling Point: 604.224 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: O=C(OCc1ccccc1)[C@@]65[C@H](/C4=C/C[C@H]2[C@](CC[C@@H]3[C@]2(C)CC[C@H](O)C3(C)C)(C)[C@]4(C)CC5)CC(C)(C)CC6
(2)InChI: InChI=1/C37H54O3/c1-32(2)19-21-37(31(39)40-24-25-11-9-8-10-12-25)22-20-35(6)26(27(37)23-32)13-14-29-34(5)17-16-30(38)33(3,4)28(34)15-18-36(29,35)7/h8-13,27-30,38H,14-24H2,1-7H3/t27-,28-,29+,30-,34-,35+,36+,37-/m0/s1
(3)InChIKey: BXPBVHNXTDZAAM-GBVPUKILB