Chlorogenic acid

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Names

[ CAS No. ]:
327-97-9

[ Name ]:
Chlorogenic acid

[Synonym ]:
Hlorogenic acid
Chlorogenic Acid Hydrate
Caffeoyl quinic acid
Chlorogenate
(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
3-Caffeoylquinate
5-caffeoylquinic acid
3-O-Caffeoylquinic acid
3-Caffeoylquinic acid
CHLOROGENIC ACID
Chlorogenic acid,predominantly trans,from coffee seeds
3-(3,4-Dihydroxycinnamoyl)quinic Acid Hydrate
Heriguard
EINECS 206-325-6
3-mono-O-caffeoylquinic acid
MFCD00003862

Chemical & Physical Properties

[ Density]:
1.7±0.1 g/cm3

[ Boiling Point ]:
665.0±55.0 °C at 760 mmHg

[ Melting Point ]:
210 °C (dec.)(lit.)

[ Molecular Formula ]:
C₁₆H₁₈O₉

[ Molecular Weight ]:
354.309

[ Flash Point ]:
245.5±25.0 °C

[ Exact Mass ]:
354.095093

[ PSA ]:
164.75000

[ LogP ]:
-0.36

[ Vapour Pressure ]:
0.0±2.1 mmHg at 25°C

[ Index of Refraction ]:
1.690

[ Water Solubility ]:
SOLUBLE IN HOT WATER

MSDS

Click to get detail MSDS

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :: GU8480000

CHEMICAL NAME :: Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)- 1,4,5-trihydroxy-, (1S-(1-alpha,3-beta,4-alpha,5-alpha))-

CAS REGISTRY NUMBER :: 327-97-9

LAST UPDATED :: 199712

DATA ITEMS CITED :: 5

MOLECULAR FORMULA :: C16-H18-O9

MOLECULAR WEIGHT :: 354.34

WISWESSER LINE NOTATION :: L6TJ AQ BQ EVQ EQ COV1U1R CQ DQ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 4 gm/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Intraperitoneal

DOSE :: 40 mg/kg

SEX/DURATION :: female 5-12 day(s) after conception

TOXIC EFFECTS :: Reproductive - Specific Developmental Abnormalities - musculoskeletal system

MUTATION DATA

TYPE OF TEST :: Cytogenetic analysis

TEST SYSTEM :: Rodent - hamster Ovary

DOSE/DURATION :: 250 mg/L

REFERENCE :: MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 111,209,1983

Safety Information

[ Personal Protective Equipment ]:
Eyeshields;Gloves;type N95 (US);type P1 (EN143) respirator filter

[ Hazard Codes ]:
Xi: Irritant;

[ Risk Phrases ]:
R68

[ Safety Phrases ]:
S24/25

[ RIDADR ]:
NONH for all modes of transport

[ WGK Germany ]:
3

[ RTECS ]:
GU8480000

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

DownStream

3-mono-O-caffeoylquinic acid
Caffeic acid
D-(-)-Quinic acid
Cryptochlorogenic acid
(-)-5-Caffeoyl quinic acid
Isochlorogenic acid B
protocatechuic acid
Methyl caffeate acid

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