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3,5-Dimethoxy-4-hydroxybenzoic acid methyl ester

CAT: 0926-FD71054-01Size: 0.05 kgDry Ice: NoHazardous: No
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CAS Number
884-35-5
Synonyms
Methyl syringate; Methyl 3,5-dimethoxy-4-hydroxybenzoate
MDL Number
MFCD00017199
Smiles
COC1=CC (=CC (=C1O) OC) C (=O) OC
Molecular Formula
C10H12O5
Molecular Weight
212.2 g/mol
Controlled
No

Chemical Information

Methyl Syringate

Methyl syringate is a benzoate ester obtained by the formal condensation of carboxy group of syringic acid with methanol. It has a role as a plant metabolite. It is a member of phenols, a benzoate ester and a dimethoxybenzene. It is functionally related to a syringic acid.

CAS Number884-35-5
PubChem CID70164
IUPAC Namemethyl 4-hydroxy-3,5-dimethoxybenzoate
Molecular FormulaC10H12O5
Molecular Weight212.20
XLogP1.4
Topological Polar Surface Area65
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count15
Formal Charge0
Complexity204
SMILES
COC1=CC(=CC(=C1O)OC)C(=O)OC
InChI
InChI=1S/C10H12O5/c1-13-7-4-6(10(12)15-3)5-8(14-2)9(7)11/h4-5,11H,1-3H3
InChIKey
ZMXJAEGJWHJMGX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl Syringate
CAS: 884-35-5
CID: 70164
Formula: C10H12O5
MW: 212.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight212.20
XLogP31.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass212.06847348
Monoisotopic Mass212.06847348
Topological Polar Surface Area65 Ų
Heavy Atom Count15
Formal Charge0
Complexity204
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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