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Molecule
Methyl Syringate
CAS: 884-35-5 · C10H12O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 884-35-5
- Molecular Formula
- C10H12O5
- Molecular Mass
- 212.20 g/mol
Identifiers
CAS Registry Number
884-35-5
SMILES
COC(=O)c1cc(OC)c(O)c(OC)c1
InChI Key
ZMXJAEGJWHJMGX-UHFFFAOYSA-N
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
Names and Synonyms
- Methyl Syringate Synonym
- Benzoic acid, 4-hydroxy-3,5-dimethoxy-, methyl ester Synonym
- Syringic acid, methyl ester Synonym
- Methyl 4-hydroxy-3,5-dimethoxybenzoate Synonym
- Methyl syringate Synonym
- Methyl 3,5-dimethoxy-4-hydroxybenzoate Synonym
- 4-Hydroxy-3,5-dimethoxybenzoic acid methyl ester Synonym
- NSC 16946 Synonym
- NSC 611398 Synonym
- DeniLite II Assist Synonym
- Novoprime F 258 Synonym
- 3,5-Dimethoxy-4-hydroxybenzoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.20 g/mol | CAS Common Chemistry |
| 212.201 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC(OC)=C(O)C(OC)=C1 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=ZMXJAEGJWHJMGX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64.5-65.0 °C @ Solvent: Ethanol, 40%, Acetic acid, 10% | CAS Common Chemistry |
| Name | Methyl syringate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 64.99000000000001 Ų | RDKit |
| 64.99 Ų | RDKit | |
| LogP | 1.196 | RDKit |
| 1.08 | chempirical lib | |
| Molar Refractivity | 52.55030000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 212.068473484 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 212.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O5.
