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Benzeneacetic Acid, 4-Methyl-, Ethyl Ester
CAS: 14062-19-2 | C11H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14062-19-2
Molecular Formula:
C11H14O2
Molecular Mass:
178.23 g/mol
Names and Synonyms:
Benzeneacetic Acid, 4-Methyl-, Ethyl Ester
Benzeneacetic acid, 4-methyl-, ethyl ester
Acetic acid, p-tolyl-, ethyl ester
Ethyl p-tolylacetate
p-Tolylacetic acid ethyl ester
Ethyl (4-methylphenyl)acetate
Ethyl 4-methylbenzeneacetate
Ethyl α-(p-tolyl)acetate
NSC 46878
Ethyl 2-(p-tolyl)acetate
4-Methylbenzeneacetic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)Cc1ccc(C)cc1
InChI:
InChI=1S/C11H14O2/c1-3-13-11(12)8-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3
Key Properties
Boiling Point
72-74 °C @ Press: 0.9 Torr
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 | 178.23 g/mol | CAS Common Chemistry |
| 178.231 g/mol | RDKit | |
| 178.099379688 g/mol | RDKit | |
| Boiling Point | 72-74 °C @ Press: 0.9 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CC1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O2/c1-3-13-11(12)8-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BTRGZBIXPLFVNK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzeneacetic acid, 4-methyl-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.10062 | RDKit |
| Molar Refractivity | 51.516000000000034 | RDKit |
