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Methyl 3,4,5-Trimethoxybenzoate
CAS: 1916-07-0 | C11H14O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1916-07-0
Molecular Formula:
C11H14O5
Molecular Mass:
226.23 g/mol
Names and Synonyms:
Methyl 3,4,5-Trimethoxybenzoate
Benzoic acid, 3,4,5-trimethoxy-, methyl ester
Methyl 3,4,5-trimethoxybenzoate
Trimethylgallic acid methyl ester
3,4,5-Trimethoxybenzoic acid methyl ester
Methyl tri-O-methylgallate
Methyl gallate trimethyl ether
Methyl eudesmate
NSC 16955
Methyl triMethylGallate
Identifiers:
SMILES:
COC(=O)c1cc(OC)c(OC)c(OC)c1
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
Key Properties
Boiling Point
118-120 °C @ Press: 0.1 Torr
CAS Common Chemistry
Melting Point
82-83 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.23 g/mol | CAS Common Chemistry |
| 226.22799999999998 g/mol | RDKit | |
| 226.084123548 g/mol | RDKit | |
| Boiling Point | 118-120 °C @ Press: 0.1 Torr | CAS Common Chemistry |
| 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 |
| LogP | 1.4989999999999999 | RDKit |
| Molar Refractivity | 57.437500000000036 | RDKit |
