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Chlorogenic acid

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Chlorogenic acid

EINECS 206-325-6
CAS No. 327-97-9 Density 1.65 g/cm3
Solubility soluble in hot water Melting Point 210 °C (dec.)(lit.)
Formula C16H18O9 Boiling Point 665 °C at 760 mmHg
Molecular Weight 354.34 Flash Point 245.5 °C
Transport Information Appearance white to slightly yellowish-beige powder
Safety 24/25 Risk Codes 68
Molecular Structure Molecular Structure of 327-97-9 (Chlorogenic acid) Hazard Symbols IrritantXi
Synonyms

3-Caffeoylquinic acid;3-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy] 1,4,5-trihydroxycyclohexanecarboxylic acid;Chlorogenic acid (8CI);Eucommia Leaf Extract;Chlorogenate;5-O-(3,4-Dihydroxycinnamoyl)-L-quinic acid;Chlorogenic acid 98% (UV);Green Coffee Extract;Hlorogenic acid;Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)-;Heriguard;Prestwick_112;Chinese Natural Herbal Health Care Medicine of Chlorogenic Acid;3-O-Caffeoylquinic acid;HoneySuchle Flower Extract;

 

Chlorogenic acid Specification

Chlorogenic acid, with the CAS NO. 327-97-9, is a natural chemical compound which is the ester of caffeic acid and (-)-quinic acid. It also can be called  (1s,3r,4r,5r)-3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylic acid; 3-o-caffeoylquinic acid; and 5-o-(3,4-dihydroxycinnamoyl)-l-quinic acid. Its classification code are Mutation data; Natural Product and Reproductive Effect. Chlorogenic acid could be stable under normal temperatures and pressures. It should avoid the condition like incompatible materials. It is not compatible with strong oxidizing agents. And also prevent it to broken down into hazardous decomposition products: irritating and toxic fumes and gases. However, its hazardous polymerization has not been reported.

Physical properties about Chlorogenic acid are: (1)ACD/LogP: -0.356; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -2.51; (4)ACD/LogD (pH 7.4): -3.94; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 9; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 10; (12)Index of Refraction:1.69; (13)Molar Refractivity: 82.039 cm3; (14)Molar Volume: 214.536 cm3; (15)Polarizability: 32.523 10-24cm3; (16)Surface Tension: 101.988998413086 dyne/cm; (17)Density: 1.652 g/cm3; (18)Flash Point: 245.523 °C; (19)Enthalpy of Vaporization: 102.732 kJ/mol; (20)Boiling Point: 664.952 °C at 760 mmHg

You can still convert the following datas into molecular structure:
(1)InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1;
(2)InChIKey=CWVRJTMFETXNAD-JUHZACGLSA-N;
(3)SmilesC1[C@](C[C@@H](OC(\C=C\c2cc(c(cc2)O)O)=O)[C@@H](O)[C@@H]1O)(C(=O)O)O

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LDLo intraperitoneal 4gm/kg (4000mg/kg)   Toxicology and Applied Pharmacology. Vol. 36, Pg. 227, 1976.

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