Back to Search
Molecule
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
Identifiers
CAS Registry Number
3686-55-3
SMILES
CCOc1ccccc1C(=O)OC
InChI Key
QAYQKAPOTVSWLS-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O3/c1-3-13-9-7-5-4-6-8(9)10(11)12-2/h4-7H,3H2,1-2H3
Names and Synonyms
- Methyl 2-Ethoxybenzoate Common Name
- Benzoic acid, 2-ethoxy-, methyl ester Synonym
- Benzoic acid, o-ethoxy-, methyl ester Synonym
- Methyl 2-ethoxybenzoate Synonym
- Methyl o-ethoxybenzoate Synonym
- R 172 Synonym
- NSC 406652 Synonym
- 2-Ethoxy-benzoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.20 g/mol | CAS Common Chemistry |
| 180.20299999999995 g/mol | RDKit | |
| 180.203 g/mol | RDKit | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.1535 g/cm3 @ 20 °C | 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 180.078644244 g/mol | RDKit |
| Boiling Point | 120-121 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 180.20 g/mol; density = 1.150 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O3.
