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Molecule
Ethyl 4-Methylbenzoate
CAS: 94-08-6 · C10H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 94-08-6
- Molecular Formula
- C10H12O2
- Molecular Mass
- 164.20 g/mol
Identifiers
CAS Registry Number
94-08-6
SMILES
CCOC(=O)c1ccc(C)cc1
InChI Key
NWPWRAWAUYIELB-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O2/c1-3-12-10(11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
Names and Synonyms
- Ethyl 4-Methylbenzoate Synonym
- Benzoic acid, 4-methyl-, ethyl ester Synonym
- p-Toluic acid, ethyl ester Synonym
- Ethyl p-toluate Synonym
- Ethyl p-methylbenzoate Synonym
- Ethyl 4-methylbenzoate Synonym
- 4-Methylbenzoic acid ethyl ester Synonym
- NSC 24767 Synonym
- 4-Methyl-1-benzoic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.20 g/mol | CAS Common Chemistry |
| 164.20399999999998 g/mol | RDKit | |
| 164.204 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.025 g/cm3 @ 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 |
| 2.1717 | RDKit | |
| Molar Refractivity | 47.13550000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 164.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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Quick conversion
MW = 164.20 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O2.
