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Benzoic Acid, 2-Methoxy-6-Methyl-, Ethyl Ester
CAS: 6520-83-8 | C11H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6520-83-8
Molecular Formula:
C11H14O3
Molecular Mass:
194.23 g/mol
Names and Synonyms:
Benzoic Acid, 2-Methoxy-6-Methyl-, Ethyl Ester
Benzoic acid, 2-methoxy-6-methyl-, ethyl ester
o-Anisic acid, 6-methyl-, ethyl ester
Ethyl 2-methoxy-6-methylbenzoate
2-Methoxy-6-methylbenzoic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)c1c(C)cccc1OC
InChI:
InChI=1S/C11H14O3/c1-4-14-11(12)10-8(2)6-5-7-9(10)13-3/h5-7H,4H2,1-3H3
Key Properties
Boiling Point
93-95 °C @ Press: 0.5 Torr
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 | 194.23 g/mol | CAS Common Chemistry |
| 194.094294308 g/mol | RDKit | |
| Boiling Point | 93-95 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C=1C(OC)=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O3/c1-4-14-11(12)10-8(2)6-5-7-9(10)13-3/h5-7H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GQLSLEBNODXANJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 2-methoxy-6-methyl-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 2.18032 | RDKit |
| Molar Refractivity | 53.687500000000036 | RDKit |
