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| Name |
Caftaric acid |
EINECS | N/A |
| CAS No. | 67879-58-7 | Density | 1.694 g/cm3 |
| PSA | 161.59000 | LogP | -0.44710 |
| Solubility | N/A | Melting Point |
124-125 °C |
| Formula | C13H12O9 | Boiling Point | 618.2 °C at 760 mmHg |
| Molecular Weight | 312.233 | Flash Point | 236.3 °C |
| Transport Information | N/A | Appearance | White Powder |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Butanedioicacid, 2-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-3-hydroxy-,(2R,3R)- (9CI);Butanedioic acid,2-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-3-hydroxy-, [R-[R*,R*-(E)]]-;Caftaric acid;trans-Caftaric acid; |
Caftaric acid Synthetic route
- 67879-58-7
caftaric acid
| Conditions | Yield |
|---|---|
| With acetic acid for 10h; Reflux; | 96% |
- 90180-88-4, 90180-90-8, 51755-83-0
3-mercapto-1-hexanol
- 67879-58-7
caftaric acid
| Conditions | Yield |
|---|---|
| With polyphenol oxidase; L-Tartaric acid; oxygen In water at 20℃; for 1h; pH=3.5; Enzymatic reaction; | 75% |
| Conditions | Yield |
|---|---|
| With chlorogenate esterase In aq. phosphate buffer at 37℃; for 4h; pH=7; Reagent/catalyst; Enzymatic reaction; |
| Conditions | Yield |
|---|---|
| With formic acid; grape polyphenol oxidase In water at 20℃; for 1h; pH=2.5; Enzymatic reaction; |
| Conditions | Yield |
|---|---|
| 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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