Basic information
- Name:
Chlorogenic acid
- CAS No.:
327-97-9
- Molecular Structure:
- Formula:
- C16H18O9
- Molecular Weight:
- 354.34
- 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;
- EINECS:
- 206-325-6
- Density:
- 1.65 g/cm3
- Melting Point:
- 210 °C (dec.)(lit.)
- Boiling Point:
- 665 °C at 760 mmHg
- Flash Point:
- 245.5 °C
- Solubility:
- soluble in hot water
- Appearance:
- white to slightly yellowish-beige powder
- Hazard Symbols:
Xi- Risk Codes:
- 68
- Safety Description:
- 24/25 Details
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Chemistry
IUPAC Name: (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
Following is the structure of Chlorogenic acid (CAS NO.327-97-9):
Empirical Formula: C16H18O9
Molecular Weight: 354.3087
EINECS: 206-325-6
Index of Refraction: 1.69
Molar Refractivity: 82.03 cm3
Molar Volume: 214.5 cm3
Density: 1.65 g/cm3
Storage temp.: 0-6°C
Flash Point: 245.5 °C
Melting point: 210 °C (dec.)(lit.)
Surface Tension: 101.9 dyne/cm
Water Solubility: SOLUBLE IN HOT WATER
Enthalpy of Vaporization: 102.73 kJ/mol
Boiling Point: 665 °C at 760 mmHg
Vapour Pressure: 1.38E-18 mmHg at 25 °C
Product Categories of Chlorogenic acid (CAS NO.327-97-9): Plant Oils, Toxins, Phenolic Acids & Derivatives; Natural Plant Extract; The group of Chlorogenic acid
Appearance of Chlorogenic acid (CAS NO.327-97-9): white to slightly yellowish-beige powder
Canonical SMILES: C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
Isomeric SMILES: C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
InChI: 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
InChIKey: CWVRJTMFETXNAD-JUHZACGLSA-N
Toxicity Data With Reference
| 1. | mrc-smc 1 g/L | MUREAV Mutation Research. 135 (1984),109. | ||
| 2. | cyt-ham:ovr 250 mg/L | MUREAV Mutation Research. 111 (1983),209. | ||
| 3. | ipr-rat LDLo:4000 mg/kg | TXAPA9 Toxicology and Applied Pharmacology. 36 (1976),337. |
Chlorogenic acid (CAS NO.327-97-9) hasn't been listed as a carcinogen by ACGIH, IARC, NTP, or CA Prop 65. And the toxicological properties have not been fully investigated.
Safety Profile
Moderately toxic by intraperitoneal route. An experimental teratogen. Mutation data reported. When heated to decomposition it emits acrid smoke and fumes.
Hazard Codes: 
Xi
Risk Statements: 68
R68:Possible risk of irreversible effects.
Safety Statements 24/25
S24/25:Avoid contact with skin and eyes.
WGK Germany: 3
RTECS: GU8480000
Hazard Note: Irritant
Specification
Chlorogenic acid , its cas register number is 327-97-9. 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 (CAS NO.327-97-9) 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.