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Caftaric acid

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  • Name Caftaric acid
  • EINECSN/A
  • CAS No. 67879-58-7
  • Density1.694 g/cm3
  • PSA161.59000
  • LogP-0.44710
  • SolubilityN/A
  • Melting Point124-125 °C
  • FormulaC13H12O9
  • Boiling Point618.2 °C at 760 mmHg
  • Molecular Weight312.233
  • Flash Point236.3 °C
  • Transport InformationN/A
  • AppearanceWhite Powder
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 67879-58-7 (CAFTARIC ACID)
  • Hazard SymbolsN/A
  • SynonymsN/A

Caftaric acid Synthetic route

bis(diphenylmethyl) 2-(3,4-di(tert-butyldimethylsilyloxy)cinnamoyl)-3-hydroxy-L-tartrate

67879-58-7

caftaric acid

Conditions
ConditionsYield
With acetic acid for 10h; Reflux;96%
67879-58-7

caftaric acid

2'-(3''-sulfanylhexan-1''-ol)caftaric acid

Conditions
ConditionsYield
With polyphenol oxidase; L-Tartaric acid; oxygen In water at 20℃; for 1h; pH=3.5; Enzymatic reaction;75%
67879-58-7

caftaric acid

A

87-69-4

L-Tartaric acid

B

331-39-5

caffeic acid

Conditions
ConditionsYield
With chlorogenate esterase In aq. phosphate buffer at 37℃; for 4h; pH=7; Reagent/catalyst; Enzymatic reaction;
70-18-8

GLUTATHIONE

67879-58-7

caftaric acid

2-(S-glutathionyl)-trans-caftaric acid

Conditions
ConditionsYield
With formic acid; grape polyphenol oxidase In water at 20℃; for 1h; pH=2.5; Enzymatic reaction;
19246-18-5

cysteinylglycine

67879-58-7

caftaric acid

2-(S-cysteinylglycyl)-trans-caftaric acid

Conditions
ConditionsYield
With formic acid; grape polyphenol oxidase In water at 20℃; for 1h; pH=2.5; Enzymatic reaction;

Caftaric acid Specification

The Caftaric acid with the CAS number 67879-58-7 is also called Butanedioic acid,2-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3-hydroxy-, (2R,3R)-. The IUPAC name is (2R,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxybutanedioic acid. Its molecular formula is C13H12O9. The product category is Miscellaneous Natural Products. This chemical should be stored at 2-8°C.

The properties of the Caftaric acid are: (1)ACD/LogP: 1.14; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -3.55; (4)ACD/LogD (pH 7.4): -3.62; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 9; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 106.59 Å2; (13)Index of Refraction: 1.694; (14)Molar Refractivity: 70.79 cm3; (15)Molar Volume: 184.2 cm3; (16)Polarizability: 28.06×10-24cm3; (17)Surface Tension: 97.5 dyne/cm; (18)Enthalpy of Vaporization: 96.36 kJ/mol; (19)Vapour Pressure: 3.85×10-16 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@H](O)[C@@H](OC(=O)\C=C\c1cc(O)c(O)cc1)C(=O)O
(2)InChI: InChI=1/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+/t10-,11-/m1/s1
(3)InChIKey: SWGKAHCIOQPKFW-JTNORFRNBW

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