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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
Names and Synonyms:
Methyl 4-Ethoxybenzoate
Benzoic acid, 4-ethoxy-, methyl ester
Benzoic acid, p-ethoxy-, methyl ester
Methyl 4-ethoxybenzoate
Methyl p-ethoxybenzoate
NSC 8378
Methyl 4-ethyloxybenzoate
Identifiers:
SMILES:
CCOc1ccc(C(=O)OC)cc1
InChI:
InChI=1S/C10H12O3/c1-3-13-9-6-4-8(5-7-9)10(11)12-2/h4-7H,3H2,1-2H3
Key Properties
Boiling Point
260 °C
CAS Common Chemistry
Melting Point
37.5-38.0 °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 | 180.20 g/mol | CAS Common Chemistry |
| 180.20299999999997 g/mol | RDKit | |
| 180.078644244 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 | RDKit |
