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Methyl caffeate

Methyl caffeate structure

CAS No:
3843-74-1
Formula:
C10H10O4
Chemical Name:
Methyl caffeate
Synonyms:
2-Propenoic acid,3-(3,4-dihydroxyphenyl)-,methyl ester;Cinnamic acid,3,4-dihydroxy-,methyl ester;Methyl caffeate;Caffeic acid methyl ester;Methyl 3,4-dihydroxycinnamate;Methyl caffeoate
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

slightly yellowish solid

Methyl caffeate is an alkyl caffeate ester formed by the formal condensation of caffeic acid with methyl alcohol. It is an alkyl caffeate ester and a methyl ester.

Methyl caffeate Basic Attributes

Molecular Weight：

194.18400

Exact Mass：

194.18

UNII：

N79173B9HF

HScode：

2918290000

Characteristics

PSA：

66.76000

XLogP3：

1.28400

Appearance：

Slightly yellowish solid

Density：

1.318 g/cm3

Melting Point：

152-153 °C

Boiling Point：

112-115 °C @ Press: 1 x 10^-3 Torr

Flash Point：

80 °C

Refractive Index：

1.628

Storage Conditions：

0-6ºC

Safety Information

safety instructions：

S24/25

Precautionary statement(s)：

P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, P362

Hazard Statements：

H315

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Drug Information

MeSH Entry Terms：

methyl caffeate

Computed Properties

Molecular Weight:194.18
XLogP3:1.5
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:3
Exact Mass:194.05790880
Monoisotopic Mass:194.05790880
Topological Polar Surface Area:66.8
Heavy Atom Count:14
Complexity:224
Defined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Caffeic acid methyl ester

CAS No.: 3843-74-1

Content: 99.00%

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