Back to Search
Molecule
Methyl 4-Ethoxybenzoate
CAS: 23676-08-6 · C10H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 23676-08-6
- Molecular Formula
- C10H12O3
- Molecular Mass
- 180.20 g/mol
Identifiers
CAS Registry Number
23676-08-6
SMILES
CCOc1ccc(C(=O)OC)cc1
InChI Key
RNHXTCZZACTEMK-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O3/c1-3-13-9-6-4-8(5-7-9)10(11)12-2/h4-7H,3H2,1-2H3
Names and Synonyms
- Methyl 4-Ethoxybenzoate Common Name
- Benzoic acid, 4-ethoxy-, methyl ester Synonym
- Benzoic acid, p-ethoxy-, methyl ester Synonym
- Methyl 4-ethoxybenzoate Synonym
- Methyl p-ethoxybenzoate Synonym
- NSC 8378 Synonym
- Methyl 4-ethyloxybenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.20 g/mol | CAS Common Chemistry |
| 180.20299999999997 g/mol | RDKit | |
| 180.203 g/mol | RDKit | |
| Boiling Point | 260 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1=CC=C(OCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O3/c1-3-13-9-6-4-8(5-7-9)10(11)12-2/h4-7H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RNHXTCZZACTEMK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37.5-38.0 °C | CAS Common Chemistry |
| Name | Methyl 4-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 |
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. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O3.
