4233-96-9
| Name | (-)-Gallocatechin gallate |
| CAS | 4233-96-9 |
| EINECS(EC#) | 636-979-1 |
| Molecular Formula | C22H18O11 |
| MDL Number | MFCD00214298 |
| Molecular Weight | 458.37 |
| MOL File | 4233-96-9.mol |
Chemical Properties
| Melting point | >179oC (dec.) |
| Boiling point | 909.1±65.0 °C(Predicted) |
| density | 1.90±0.1 g/cm3(Predicted) |
| storage temp. | 2-8°C |
| solubility | DMSO (Slightly), Methanol (Slightly) |
| form | neat |
| pka | 7.75±0.25(Predicted) |
| color | Off-White to Pale Brown |
| biological source | green tea |
| Major Application | metabolomics vitamins, nutraceuticals, and natural products |
| 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 |
| SMILES | Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](Oc2c1)c4cc(O)c(O)c(O)c4 |
| LogP | 2.080 (est) |
| CAS DataBase Reference | 4233-96-9(CAS DataBase Reference) |
Safety Data
| Symbol(GHS) |  GHS07 |
| Signal word | Warning |
| Hazard statements | H302-H315-H319-H335 |
| Precautionary statements | P261-P305+P351+P338 |
| Hazard Codes | Xi |
| Risk Statements | |
| Safety Statements | |
| WGK Germany | 3 |
| RTECS | DH9000000 |
| HS Code | 29329990 |
| Storage Class | 11 - Combustible Solids |
| Hazard Classifications | Eye Irrit. 2 Skin Irrit. 2 STOT SE 3 |