CAS No.18829-70-4,(-)-CATECHIN HYDRATE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	18829-70-4
Name:	(-)-CATECHIN HYDRATE
Article Data:	32

Formula:	C₁₅H₁₄O₆
Molecular Weight:	290.273
Synonyms:	2H-1-Benzopyran-3,5,7-triol,2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2S-trans)-;Catechol, (-)- (8CI);(-)-(2S,3R)-Catechin;(-)-Catechol;L-Catechin;NSC 81746;2H-1-Benzopyran-3,5,7-triol,2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2S,3R)-;
EINECS:	242-611-7
Density:	1.593 g/cm³
Melting Point:	93-96°; 175-177° when anhydr
Boiling Point:	630.4 °C at 760 mmHg
Flash Point:	335 °C
Appearance:	Solid powder
PSA:	110.38000
LogP:	1.54610

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Specification

The (-)-Catechin, with the CAS registry number 18829-70-4, is also known as 2H-1-Benzopyran-3, 5, 7-triol, 2-(3, 4-dihydroxyphenyl)-3, 4-dihydro-, (2S, 3R)-. Its EINECS registry number is 242-611-7. This chemical's molecular formula is C₁₅H₁₄O₆ and molecular weight is 290.2681. What's more, its IUPAC name is (2S, 3R)-2-(3, 4-Dihydroxyphenyl)-3, 4-dihydro-2H-chromene-3, 5, 7-triol. In addition, Catechin is a natural phenol antioxidant plant secondary metabolite. (-)-Catechin is a stereoisomer of Catechin. The different epimers can be distinguished using chiral column chromatography. Besides, a racemic mixture of (+)-catechin and (-)-catechin is released from the roots of the invasive weed, Centaurea maculosa, the spotted knapweed. It acts as an herbicide to inhibit competition by a wide range of other plant species.

Physical properties about (-)-Catechin are: (1)ACD/LogP: 0.49; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0.49; (4)ACD/LogD (pH 7.4): 0.48; (5)ACD/BCF (pH 5.5): 1.39; (6)ACD/BCF (pH 7.4): 1.36; (7)ACD/KOC (pH 5.5): 44.03; (8)ACD/KOC (pH 7.4): 42.96; (9)#H bond acceptors: 6; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 55.38 Å²; (13)Index of Refraction: 1.741; (14)Molar Refractivity: 73.59 cm³; (15)Molar Volume: 182.1 cm³; (16)Polarizability: 29.17×10^-24 cm³; (17)Surface Tension: 88.1 dyne/cm; (18)Density: 1.593 g/cm³; (19)Flash Point: 335 °C; (20)Enthalpy of Vaporization: 98.01 kJ/mol; (21)Boiling Point: 630.4 °C at 760 mmHg; (22)Vapour Pressure: 9.29E-17 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Oc1ccc(cc1O)[C@@H]3Oc2cc(O)cc(O)c2C[C@H]3O
(2) InChI: InChI=1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m1/s1
(3) InChIKey: PFTAWBLQPZVEMU-HIFRSBDPBE