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FERULIC ACID METHYL ESTER

CAT: 0127-BUP16684-01Size: 1 gDry Ice: NoHazardous: No
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CAS Number
2309-07-1
Synonyms
Methyl ferulate, Methyl 4'-hydroxy-3'-methoxycinnamate
Purity
=98%
Smiles
COC(=O)\C=C\c1ccc(O)c(OC)c1

Chemical Information

Methyl Ferulate

Trans-methylferulate is a cinnamate ester that is the methyl ester of ferulic acid. It has been isolated from Pisonia aculeata. It has a role as a plant metabolite. It is a member of guaiacols, a methyl ester and a cinnamate ester. It is functionally related to a trans-ferulic acid.

CAS Number2309-07-1
PubChem CID5357283
IUPAC Namemethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Molecular FormulaC11H12O4
Molecular Weight208.21
XLogP1.8
Topological Polar Surface Area55.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count15
Formal Charge0
Complexity237
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OC)O
InChI
InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3/b6-4+
InChIKey
AUJXJFHANFIVKH-GQCTYLIASA-N
Chemical Structure
2D Structure
2D structure of Methyl Ferulate
CAS: 2309-07-1
CID: 5357283
Formula: C11H12O4
MW: 208.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight208.21
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass208.07355886
Monoisotopic Mass208.07355886
Topological Polar Surface Area55.8 Ų
Heavy Atom Count15
Formal Charge0
Complexity237
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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