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Methyl caffeate

CAT: 0127-OR955583-02Size: 1 gDry Ice: NoHazardous: No
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CAS Number
67667-67-8
MDL Number
MFCD00210468
Purity
98%
Smiles
COC(=O)\C=C\c1ccc(O)c(O)c1

Chemical Information

Methyl Caffeate

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

CAS Number67667-67-8
PubChem CID689075
IUPAC Namemethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Molecular FormulaC10H10O4
Molecular Weight194.18
XLogP1.5
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count14
Formal Charge0
Complexity224
SMILES
COC(=O)/C=C/C1=CC(=C(C=C1)O)O
InChI
InChI=1S/C10H10O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,11-12H,1H3/b5-3+
InChIKey
OCNYGKNIVPVPPX-HWKANZROSA-N
Chemical Structure
2D Structure
2D structure of Methyl Caffeate
CAS: 67667-67-8
CID: 689075
Formula: C10H10O4
MW: 194.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight194.18
XLogP31.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass194.05790880
Monoisotopic Mass194.05790880
Topological Polar Surface Area66.8 Ų
Heavy Atom Count14
Formal Charge0
Complexity224
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
283722-01Methyl caffeate
HY-N6005A-01(E) -Methyl caffeate
MBS5760645Methyl caffeate acid
GTR19239410-013-Methyl-2-butenyl caffeate
GTR19239409-013-Methyl-3-butenyl caffeate
HY-W7468842-Methyl-2-butenyl (E) -Caffeate
HY-N168473-Methyl-3-butenyl (E) -Caffeate
HY-N2202Vitexin caffeate
HY-N8434-01Cinnamyl caffeate
380726Lupeol caffeate

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