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| CAS No.: | 5968-70-7 |
|---|---|
| Name: | 3-ACETYL-BETA-BOSWELLIC ACID |
| Molecular Structure: | |
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| Formula: | C32H50O4 |
| Molecular Weight: | 498.747 |
| Synonyms: | Urs-12-en-24-oicacid, 3α-hydroxy-, acetate (6CI,8CI);3α-Acetoxyurs-12-en-24-oic acid;3α-Acetyl-β-boswellic acid;Acetyl-β-boswellic acid;β-Boswellic acid acetate; |
| Density: | 1.09 g/cm3 |
| Melting Point: | 157-161℃ |
| Boiling Point: | 566.8 °C at 760 mmHg |
| Flash Point: | 171.4 °C |
| PSA: | 63.60000 |
| LogP: | 7.66030 |
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Specification
The 3-Acetyl-β-boswellic acid, with the CAS registry number of 5968-70-7, is also known as 3α-Acetyl-β-boswellic acid and β-Boswellic acid acetate. It belongs to the product category of Miscellaneous Natural Products. This chemical's molecular formula is C32H50O4 and molecular weight is 498.74. What's more, its systematic name is called (3alpha)-3-(Acetyloxy)urs-12-en-24-oic acid.
Physical properties about 3-Acetyl-β-boswellic acid are: (1)ACD/LogP: 10.27; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.07; (4)ACD/LogD (pH 7.4): 7.28; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 38387.04; (7)ACD/KOC (pH 5.5): 578406; (8)ACD/KOC (pH 7.4): 9380.64; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.543; (14)Molar Refractivity: 143.1 cm3; (15)Molar Volume: 453.4 cm3; (16)Surface Tension: 43.6 dyne/cm; (17)Density: 1.09 g/cm3; (18)Flash Point: 171.4 °C; (19)Enthalpy of Vaporization: 93.01 kJ/mol; (20)Boiling Point: 566.8 °C at 760 mmHg; (21)Vapour Pressure: 2.51E-14 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)[C@@]1(C)[C@H](OC(=O)C)CC[C@@]3(C)[C@H]1CC[C@]2([C@]5(/C(=C\C[C@@H]23)[C@@H]4[C@H]([C@@H](CC[C@]4(C)CC5)C)C)C)C
(2) InChI: InChI=1/C32H50O4/c1-19-11-14-28(4)17-18-30(6)22(26(28)20(19)2)9-10-23-29(5)15-13-25(36-21(3)33)32(8,27(34)35)24(29)12-16-31(23,30)7/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23-,24-,25-,26+,28-,29-,30-,31-,32-/m1/s1
(3) InChIKey: YJBVHJIKNLBFDX-MQURJEHKBE