Methyl caffeate

Compound Structure:

Synonyms:

Methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate; Methyl caffeate; Caffeic acid methyl ester; Methyl 3-(3,4-dihydroxyphenyl)acrylate; (E)-Methyl 3-(3,4-dihydroxyphenyl)acrylate; Methyl 3,4-dihydroxycinnamate; Methyl caffeate acid; E-Caffeic acid methyl est

Compound ID:

NMPC-1248

PubChem ID:

689075

Molecular Formula:

C10H10O4

Canonical SMILES:

COC(=O)C=CC1=CC(=C(C=C1)O)O

InChIKey:

OCNYGKNIVPVPPX-HWKANZROSA-N

About the compound:

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

GHS Hazard Statements

• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

Properties:

Chemical and Physical Properties

Computed Properties

Property Name	Property Value
Molecular Weight	194.18 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	194.05790880 g/mol
Monoisotopic Mass	194.05790880 g/mol
Topological Polar Surface Area	66.8Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	224
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Source: PubChem

Source Species:

Solenostemon monostachyus

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