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| CAS No.: | 23567-23-9 |
|---|---|
| Name: | Procyanidin B3 |
| Molecular Structure: | |
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| Formula: | C30H26O12 |
| Molecular Weight: | 578.529 |
| Synonyms: | [4,8'-Bi-2H-1-benzopyran]-3,3',5,5',7,7'-hexol,2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-, [2R-[2a,3b,4a(2'R*,3'S*)]]-;[4,8''-Biflavan]-3,3',3'',3''',4',4''',5,5'',7,7''-decol,stereoisomer (8CI);8)-(+)-catechin;(-)-Procyanidin B3;8)-catechin;Proanthocyanidin B3;Procyanidol B3; |
| Density: | 1.705 g/cm3 |
| Melting Point: | 218-219℃ |
| Boiling Point: | 955.3 °C at 760 mmHg |
| Flash Point: | 531.6 °C |
| Hazard Symbols: | Xi |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 220.76000 |
| LogP: | 2.99500 |
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Specification
The Procyanidin B3 is an organic compound with the formula C30H26O12. The IUPAC name of this chemical is (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol. With the CAS registry number 23567-23-9, it is also named as [4,8'-bi-2H-1-benzopyran]-3,3',5,5',7,7'-hexol, 2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-, (2R,2'R,3S,3'S,4S)-. The product's category is Catechins & Tannins.
Physical properties about Procyanidin B3 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)Polarizability: 57.63×10-24cm3; (17)Surface Tension: 103.8 dyne/cm; (18)Density: 1.705 g/cm3; (19)Flash Point: 531.6 °C; (20)Enthalpy of Vaporization: 145.7 kJ/mol; (21)Boiling Point: 955.3 °C at 760 mmHg.
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-AVFWISQGBZ
(4)Std. InChI: InChI=1S/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
(5)Std. InChIKey: XFZJEEAOWLFHDH-AVFWISQGSA-N