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Ethyl 4-Methylbenzoate
CAS: 94-08-6 | C10H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
94-08-6
Molecular Formula:
C10H12O2
Molecular Mass:
164.20 g/mol
Names and Synonyms:
Ethyl 4-Methylbenzoate
Benzoic acid, 4-methyl-, ethyl ester
p-Toluic acid, ethyl ester
Ethyl p-toluate
Ethyl p-methylbenzoate
Ethyl 4-methylbenzoate
4-Methylbenzoic acid ethyl ester
NSC 24767
4-Methyl-1-benzoic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)c1ccc(C)cc1
InChI:
InChI=1S/C10H12O2/c1-3-12-10(11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
Key Properties
Boiling Point
232 °C
CAS Common Chemistry
Melting Point
131 °C
CAS Common Chemistry
Density
1.03 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 | 164.20 g/mol | CAS Common Chemistry |
| 164.20399999999998 g/mol | RDKit | |
| 164.083729624 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.025 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 232 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c1-3-12-10(11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NWPWRAWAUYIELB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 131 °C | CAS Common Chemistry |
| Name | Ethyl 4-methylbenzoate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.1717199999999997 | RDKit |
| Molar Refractivity | 47.13550000000003 | RDKit |
