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| CAS No.: | 20315-25-7 |
|---|---|
| Name: | Procyanidin B1 |
| Molecular Structure: | |
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| Formula: | C30H26O12 |
| Molecular Weight: | 578.529 |
| Synonyms: | Procyanidin B1; |
| Density: | 1.705g/cm3 |
| Melting Point: | 231～232℃ |
| Boiling Point: | 955.3 °C at 760 mmHg |
| Flash Point: | 531.6 °C |
| Appearance: | Red-Brown Powder |
| Safety: | 24/25 |
| PSA: | 220.76000 |
| LogP: | 2.99500 |
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Specification
The Procyanidin B1, with the CAS registry number 20315-25-7, is also known as Procyanidin B1. It belongs to the product category of Catechins & Tannins. This chemical's molecular formula is C30H26O12 and molecular weight is 578.52. What's more, its systematic name is called (2R,2'R,3R,3'S,4R)-2,2'-Bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,5',7,7'-hexol.
Physical properties about Procyanidin B1 are: (1)ACD/LogP: 0.30; (2)#of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 0.3; (4)ACD/LogD (pH 7.4): 0.3; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 34.77; (8)ACD/KOC (pH 7.4): 34.33; (9)#H bond acceptors: 12; (10)#H bond donors: 10; (11)#Freely Rotating Bonds: 13; (12)Polar Surface Area: 110.76 Å2; (13)Index of Refraction: 1.803; (14)Molar Refractivity: 145.37 cm3; (15)Molar Volume: 339.1 cm3; (16)Surface Tension: 103.8 dyne/cm; (17)Density: 1.705 g/cm3; (18)Flash Point: 531.6 °C; (19)Enthalpy of Vaporization: 145.7 kJ/mol; (20)Boiling Point: 955.3 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Oc1ccc(cc1O)[C@H]6Oc2cc(O)cc(O)c2[C@H](c5c(O)cc(O)c4c5O[C@H](c3ccc(O)c(O)c3)[C@@H](O)C4)[C@H]6O
(2) InChI: InChI=1/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28+,29+/m0/s1
(3) InChIKey: XFZJEEAOWLFHDH-UKWJTHFEBT