ChemicalBook CAS DataBase List 30462-34-1

30462-34-1

Name	THEAFLAVINE-3-GALLATE
CAS	30462-34-1
Molecular Formula	C36H28O16
MDL Number	MFCD06798939
Molecular Weight	716.6
MOL File	30462-34-1.mol

Synonyms

Theaflavin 2 Theaflavin 2A Theaflavin gallate A THEAFLAVINE-3-GALLATE THEAFLAVINMONOGALLATES THEAFLAVINMONOGALLATEA THEAFLAVIN 3-O-GALLATE Theaflavin monogallate THEAFLAVIN3GALLATE(3-ISOMER) THEAFLAVINE-3-GALLATE USP/EP/BP 3,4,6-Trihydroxy-1-[(2S,3S)-3,5,7-trihydroxychroman-2-yl]-8-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)chroman-2-yl]-5H-benzocyclohepten-5-one [(2R,3R)-5,7-dihydroxy-2-[3,4,5-trihydroxy-6-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate 3,4,5-Trihydroxybenzoic acid (2R,3R)-2-[1-[(2R,3R)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzocyclohepten-8-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-2-[1-[(2R,3R)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzocyclohepten-8-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester Benzoic acid, 3,4,5-trihydroxy-, 2-(1-(3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-5-oxo-5H-benzocyclohepten-8-yl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, (2R-(2alpha(2R*,3R*),3alpha))-

Chemical Properties

Boiling point	1226.9±65.0 °C(Predicted)
density	1.93
storage temp.	-20°C
solubility	Soluble in ethanol and methan
form	powder
pka	6.65±0.20(Predicted)
color	Orange-red
Major Application	food and beverages
InChIKey	KMJPKUVSXFVQGZ-WQLSNUALSA-N
SMILES	C(O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1C=C(O)C(=O)C2=C(O)C(O)=CC([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O)=C2C=1)(=O)C1=CC(O)=C(O)C(O)=C1
LogP	2.329 (est)

Safety Data

Symbol(GHS)	GHS07
Signal word	Warning
Hazard statements	H302-H315-H319
Precautionary statements	P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330
WGK Germany	WGK 3
Storage Class	11 - Combustible Solids

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