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Molecule
Methyl 3,4,5-Trimethoxybenzoate
CAS: 1916-07-0 · C11H14O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1916-07-0
- Molecular Formula
- C11H14O5
- Molecular Mass
- 226.23 g/mol
Identifiers
CAS Registry Number
1916-07-0
SMILES
COC(=O)c1cc(OC)c(OC)c(OC)c1
InChI Key
KACHFMOHOPLTNX-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O5/c1-13-8-5-7(11(12)16-4)6-9(14-2)10(8)15-3/h5-6H,1-4H3
Names and Synonyms
- Methyl 3,4,5-Trimethoxybenzoate Systematic Name
- Benzoic acid, 3,4,5-trimethoxy-, methyl ester Synonym
- Methyl 3,4,5-trimethoxybenzoate Synonym
- Trimethylgallic acid methyl ester Synonym
- 3,4,5-Trimethoxybenzoic acid methyl ester Synonym
- Methyl tri-O-methylgallate Synonym
- Methyl gallate trimethyl ether Synonym
- Methyl eudesmate Synonym
- NSC 16955 Synonym
- Methyl triMethylGallate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.23 g/mol | CAS Common Chemistry |
| 226.22799999999998 g/mol | RDKit | |
| 226.228 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC(OC)=C(OC)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O5/c1-13-8-5-7(11(12)16-4)6-9(14-2)10(8)15-3/h5-6H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KACHFMOHOPLTNX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82-83 °C | CAS Common Chemistry |
| Name | Methyl 3,4,5-trimethoxybenzoate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 53.99000000000001 Ų | RDKit |
| 53.99 Ų | RDKit | |
| LogP | 1.4989999999999999 | RDKit |
| 1.499 | RDKit | |
| 1.47 | chempirical lib | |
| Molar Refractivity | 57.437500000000036 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 226.084123548 g/mol | RDKit |
| Boiling Point | 118-120 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 226.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O5.
