(-)-Catechin gallate supplier | CasNO.130405-40-2

Name
(-)-Catechin gallate
EINECS
CAS No. 130405-40-2
Article Data14
CAS DataBase
Density 1.8 g/cm³
Solubility
Melting Point 248-251 °C (decomp)
Formula C₂₂H₁₈O₁₀
Boiling Point 861.7 °C at 760 mmHg
Molecular Weight 442.379
Flash Point 305 °C
Transport Information
Appearance
Safety 26-36
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols Xi
Synonyms Benzoicacid, 3,4,5-trihydroxy-, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-ylester, (2S-trans)-;(-)-Catechin 3-O-gallate;(-)-Catechin 3-gallate;(-)-Catechin gallate;(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate;[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl];benzoic acid, 3,4,5-trihydroxy-, (2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester;
PSA 177.14000
LogP 2.52760

(-)-Catechin gallate Specification

The (-)-Catechin gallate, with the CAS registry number 130405-40-2, has the systematic name of (2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate. It belongs to the product category of Catechins & Tannins. And the molecular formula of the chemical is C₂₂H₁₈O₁₀.

The characteristics of (-)-Catechin gallate are as followings: (1)ACD/LogP: 2.67; (2)# of Rule of 5 Violations: 2; (3)#H bond acceptors: 10; (4)#H bond donors: 7; (5)#Freely Rotating Bonds: 11; (6)Polar Surface Area: 100.14 Å²; (7)Index of Refraction: 1.825; (8)Molar Refractivity: 106.9 cm³; (9)Molar Volume: 244.4 cm³; (10)Polarizability: 42.37×10^-24cm³; (11)Surface Tension: 132 dyne/cm; (12)Density: 1.8 g/cm³; (13)Flash Point: 305 °C; (14)Enthalpy of Vaporization: 129.49 kJ/mol; (15)Boiling Point: 861.7 °C at 760 mmHg; (16)Vapour Pressure: 3.33E-31 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O[C@@H]2Cc3c(O[C@H]2c1ccc(O)c(O)c1)cc(O)cc3O)c4cc(O)c(O)c(O)c4
(2)InChI: InChI=1/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m1/s1
(3)InChIKey: LSHVYAFMTMFKBA-CTNGQTDRBS

Product Name

(-)-Catechin gallate

(-)-Catechin gallate Specification

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