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(-)-Catechin gallate

  • Name (-)-Catechin gallate
  • EINECSN/A
  • CAS No. 130405-40-2
  • Density1.8 g/cm3
  • PSA177.14000
  • LogP2.52760
  • SolubilityN/A
  • Melting Point248-251 °C (decomp)
  • FormulaC22H18O10
  • Boiling Point861.7 °C at 760 mmHg
  • Molecular Weight442.379
  • Flash Point305 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety26-36
  • Risk Codes36/37/38
  • Molecular Structure
    Molecular Structure of 130405-40-2 ((-)-Catechin gallate)
  • Hazard SymbolsIrritantXi
  • SynonymsIrritantXi
  • Article Data14

(-)-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

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