- (-)-Gallocatechin
- (-)-Gallocatechin gallate
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Cas Database |
| Name |
(-)-Gallocatechin gallate |
EINECS | 636-979-1 |
| CAS No. | 4233-96-9 | Density | 1.9 g/cm3 |
| PSA | 197.37000 | LogP | 2.23320 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C22H18O11 | Boiling Point | 909.1 °C at 760 mmHg |
| Molecular Weight | 458.378 | Flash Point | 320 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | 26-36 | Risk Codes | 36/37/38 |
| Molecular Structure |
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Hazard Symbols |
 Xi
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| 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; |
Article Data | 34 |
(-)-Gallocatechin gallate Chemical Properties
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
(-)-Gallocatechin gallate 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, |
(-)-Gallocatechin gallate Safety Profile
Hazard Codes of (-)-Gallocatechin gallate (CAS NO.4233-96-9): 
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.
(-)-Gallocatechin gallate 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.
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