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Ethyl 4-Methoxybenzoate
CAS: 94-30-4 | C10H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
94-30-4
Molecular Formula:
C10H12O3
Molecular Mass:
180.20 g/mol
Names and Synonyms:
Ethyl 4-Methoxybenzoate
Benzoic acid, 4-methoxy-, ethyl ester
p-Anisic acid, ethyl ester
Ethyl p-methoxybenzoate
Ethyl p-anisate
Ethyl 4-methoxybenzoate
Ethyl anisate
Ethyl p-anisoate
4-Methoxybenzoic acid ethyl ester
NSC 4160
Identifiers:
SMILES:
CCOC(=O)c1ccc(OC)cc1
InChI:
InChI=1S/C10H12O3/c1-3-13-10(11)8-4-6-9(12-2)7-5-8/h4-7H,3H2,1-2H3
Key Properties
Boiling Point
269.5 °C
CAS Common Chemistry
Melting Point
7.5 °C
CAS Common Chemistry
Density
1.11 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 |
| 180.20299999999997 g/mol | RDKit | |
| 180.078644244 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.106 g/cm3 @ Temp: 16.5 °C | CAS Common Chemistry | |
| Boiling Point | 269.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O3/c1-3-13-10(11)8-4-6-9(12-2)7-5-8/h4-7H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FHUODBDRWMIBQP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 7.5 °C | CAS Common Chemistry |
| Name | Ethyl 4-methoxybenzoate | 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 |
