ChemSpider 2D Image | Theaflavin | C29H24O12


  • Molecular FormulaC29H24O12
  • Average mass564.494 Da
  • Monoisotopic mass564.126770 Da
  • ChemSpider ID102754
  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Featured data source

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3,4,5-Trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-6H-benzo[7]annulen-6-on [German] [ACD/IUPAC Name]
3,4,5-Trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-6H-benzo[7]annulen-6-one [ACD/IUPAC Name]
3,4,5-Trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromén-2-yl]-6H-benzo[7]annulén-6-one [French] [ACD/IUPAC Name]
4670-05-7 [RN]
6H-Benzocyclohepten-6-one, 1,8-bis[(2R,3R)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3,4,5-trihydroxy- [ACD/Index Name]
Theaflavin [Wiki]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS051702 [DBID]
AIDS-051702 [DBID]
DivK1c_006392 [DBID]
EPA Pesticide Chemical Code 079011 [DBID]
KBio1_001336 [DBID]
KBio2_001007 [DBID]
KBio2_003575 [DBID]
KBio2_006143 [DBID]
KBio3_001675 [DBID]
KBioGR_002095 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 097965
    • Chemical Class:

      A biflavonoid that is 3,4,5-trihydroxybenzocyclohepten-6-one which is substituted at positions 1 and 8 by (2<stereo>R</stereo>,3<stereo>R</stereo>)-3,5,7-trihydroxy-3,4-dihydro-2<element>H</element>-c hromen-2-yl groups. It is the main red pigment in black tea. ChEBI CHEBI:136609
    • Compound Source:

      pigment in black tea ChemMine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.9±0.1 g/cm3
Boiling Point: 1003.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 153.5±3.0 kJ/mol
Flash Point: 336.5±27.8 °C
Index of Refraction: 1.875
Molar Refractivity: 137.3±0.4 cm3
#H bond acceptors: 12
#H bond donors: 9
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 3
ACD/LogP: -0.44
ACD/LogD (pH 5.5): -1.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.41
ACD/LogD (pH 7.4): -3.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 218 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 138.6±5.0 dyne/cm
Molar Volume: 301.0±5.0 cm3

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