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Methyl 2-Ethoxybenzoate
CAS: 3686-55-3 | C10H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3686-55-3
Molecular Formula:
C10H12O3
Molecular Mass:
180.20 g/mol
Names and Synonyms:
Methyl 2-Ethoxybenzoate
Benzoic acid, 2-ethoxy-, methyl ester
Benzoic acid, o-ethoxy-, methyl ester
Methyl 2-ethoxybenzoate
Methyl o-ethoxybenzoate
R 172
NSC 406652
2-Ethoxy-benzoic acid methyl ester
Identifiers:
SMILES:
CCOc1ccccc1C(=O)OC
InChI:
InChI=1S/C10H12O3/c1-3-13-9-7-5-4-6-8(9)10(11)12-2/h4-7H,3H2,1-2H3
Key Properties
Boiling Point
120-121 °C @ Press: 5 Torr
CAS Common Chemistry
Density
1.15 g/cm³
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 | 180.20 g/mol | CAS Common Chemistry |
| 180.20299999999995 g/mol | RDKit | |
| 180.078644244 g/mol | RDKit | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.1535 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 120-121 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C=1C=CC=CC1OCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O3/c1-3-13-9-7-5-4-6-8(9)10(11)12-2/h4-7H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QAYQKAPOTVSWLS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 2-ethoxybenzoate | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 1.8719 | RDKit |
| Molar Refractivity | 48.95050000000003 | RDKit |
