CAS No.67879-58-7,CAFTARIC ACID Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	67879-58-7
Name:	CAFTARIC ACID

Formula:	C₁₃H₁₂O₉
Molecular Weight:	312.233
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;
Density:	1.694 g/cm³
Melting Point:	124-125 °C
Boiling Point:	618.2 °C at 760 mmHg
Flash Point:	236.3 °C
Appearance:	White Powder
PSA:	161.59000
LogP:	-0.44710

Synthetic route

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

: 67879-58-7
caftaric acid

Conditions

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

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

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

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

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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