(-)-Gallocatechin gallate (4233-96-9),(-)-Gallocatechin gallate (4233-96-9) Manufacturers & Suppliers,Synthesis,MSDS

Basic information

Name:
Benzoic acid,3,4,5-trihydroxy-,(2S,3R)-3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-ylester
Superlist Name:
(-)-Gallocatechin gallate
CAS No.:
4233-96-9
Molecular Structure:
Formula:
C₂₂H₁₈O₁₁
Molecular Weight:
458.37
Synonyms:
Benzoicacid, 3,4,5-trihydroxy-, 3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-ylester, (2S-trans)-;Gallocatechol, 3-gallate, (-)- (8CI);Gallic acid, esterwith gallocatechol, (-) (8CI);(-)-Gallocatechin 3-O-gallate;(-)-Gallocatechin3-gallate;(-)-Gallocatechol gallate;
Density:
1.9 g/cm³
Boiling Point:
909.1 °C at 760 mmHg
Flash Point:
320 °C
Hazard Symbols:
Xi
Risk Codes:
36/37/38
Safety Description:
26-36 Details

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Chemistry

Empirical Formula: C₂₂H₁₈O₁₀
Molecular Weight: 442.3723 g/mol
Index of Refraction: 1.769
Density: 1.685 g/cm³
Flash Point: 325.2 °C
Enthalpy of Vaporization: 140.3 kJ/mol
Boiling Point: 920.9 °C at 760 mmHg
Storage tempreture: 2-8 °C
Structure of (-)-Gallocatechin gallate (CAS NO.4233-96-9):

Product Category of (-)-Gallocatechin gallate (CAS NO.4233-96-9): Catechins & Tannins
IUPAC Name: [(2S,3R)-5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Canonical SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
Isomeric SMILES: C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
InChI: InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m1/s1
InChIKey: WMBWREPUVVBILR-NQIIRXRSSA-N

Toxicity Data With Reference

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	> 1gm/kg (1000mg/kg)		Japanese Kokai Tokyo Koho Patents. Vol. #93-944,

Safety Profile

Hazard Codes of (-)-Gallocatechin gallate (CAS NO.4233-96-9): Irritant Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.

Specification

(-)-Gallocatechin gallate , its cas register number is 4233-96-9. It also can be called (2S,3R)-2-(3,4,5-Trihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol 3-(3,4,5-trihydroxybenzoate) ; and Gallocatechol, 3-gallate, (-)- (8CI) . It is an epimer of EGCG, and is the ester of gallocatechin, gallic acid and a type of catechin. An epimerization change is likely to occur in a high temperature environment because heating results in the conversion from EGCG to GCG.