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Chlorogenic acid

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

Biological Activity

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

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

Precursor & DownStream

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