Chlorogenic acid

Chlorogenic acid structural formula

Chlorogenic acid structural formula

Structural formula

Business number 0481
Molecular formula C16H18O9
Molecular weight 354.3

(1S,3R,4R,5R)-3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexane alkanecarboxylic acid,

3-O-caffeoylquinic acid,

coffee tannins,

3-O-Caffeoyl-quinic acid,

3-(3,4-Dihydroxycinnamoyl)quinic acid,

acidic solvent

Numbering system

CAS number:327-97-9

MDL number:MFCD00003862

EINECS number:206-325-6

RTECS number:GU8480000

BRN number:2017157

PubChem number:24892649

Physical property data

1. Properties: Hemihydrate is needle-like crystal (made from water). It becomes an anhydrous compound at 110℃.

2. Density (g/mL, 25/4℃): 1.65

3. Relative vapor density (g/mL, air =1): Not available

4. Melting point (ºC): 208

5. Boiling point (ºC, normal pressure): Not available

6. Boiling point (ºC, 5.2kPa): Not available

7. Refractive index: Not available

8. Flash point (ºC): Not available

9. Specific rotation (º): -36

10. Autoignition point or ignition temperature (ºC): Not available

11. Vapor pressure (kPa, 25ºC): Not available

12. Saturated vapor pressure (kPa, 60ºC): Not available

13. Heat of combustion (KJ/mol): Not available

14 .Critical temperature (ºC): Not available

15. Critical pressure (KPa): Not available

16. Oil and water (octanol/ Log value of the partition coefficient (water): not available

17. Explosive upper limit (%, V/V): not available

18. Lower explosion limit (%, V/V): Not available

19. Solubility: The solubility in water at 25°C is about 4%, and the solubility in hot water is greater. Easily soluble in ethanol and acetone. Very slightly soluble in ethyl acetate.

Toxicological data

2. Toxicology data:

Acute toxicity: Minimum lethal dose (rat, abdominal cavity) 4000mg/kg. .

Ecological data

3. Ecological data:

1. Other harmful effects: This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1. Molar refractive index: 82.03

2. Molar volume (cm3/mol): 214.5

3. Isotonic specific volume (90.2K ): 681.7

4. Surface tension (dyne/cm): 101.9

5. Polarizability (10-24cm3): 32.52

Compute chemical data

None yet

Properties and stability

1. Exists in flue-cured tobacco leaves, burley tobacco leaves, and smoke.

2. The alkaline solution is orange. Heating with dilute hydrochloric acid produces caffeic acid, which forms a black compound when exposed to iron.

Storage method

Should be kept sealed.

Synthesis method

1. Naturally found in the whole plant of Sambucus javanica Reinw., the flowers of Lythrum salicaria L. and other plants. It can also be obtained by chemical synthesis.

2. Tobacco: FC, 54; FC, 53; FC, BU, 6. Isolated from green coffee beans.


It has a wide range of biological activities, including choleretic, hemostatic and antiviral effects. It is clinically used to treat various acute bacterial infections and leukopenia caused by radiotherapy and chemotherapy.

BDMAEE:Bis (2-Dimethylaminoethyl) Ether

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