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Molecule
Benzeneacetic Acid, 4-Methyl-, Methyl Ester
CAS: 23786-13-2 · C10H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 23786-13-2
- Molecular Formula
- C10H12O2
- Molecular Mass
- 164.20 g/mol
Identifiers
CAS Registry Number
23786-13-2
SMILES
COC(=O)Cc1ccc(C)cc1
InChI Key
LSAGWGNECLEVPE-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O2/c1-8-3-5-9(6-4-8)7-10(11)12-2/h3-6H,7H2,1-2H3
Names and Synonyms
- Benzeneacetic Acid, 4-Methyl-, Methyl Ester Systematic Name
- Benzeneacetic acid, 4-methyl-, methyl ester Synonym
- Acetic acid, p-tolyl-, methyl ester Synonym
- p-Tolylacetic acid methyl ester Synonym
- Methyl 4-methylbenzeneacetate Synonym
- Methyl (p-methylphenyl)acetate Synonym
- Methyl p-tolylacetate Synonym
- (4-Methylphenyl)acetic acid methyl ester Synonym
- Methyl (4-methylphenyl)acetate Synonym
- Methyl 2-(4-methylphenyl)acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.20 g/mol | CAS Common Chemistry |
| 164.204 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)CC1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c1-8-3-5-9(6-4-8)7-10(11)12-2/h3-6H,7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LSAGWGNECLEVPE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60-60.5 °C | CAS Common Chemistry |
| Name | Benzeneacetic acid, 4-methyl-, methyl ester | 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 | 1.71052 | RDKit |
| 1.7105 | RDKit | |
| Molar Refractivity | 46.89900000000003 cm³/mol | RDKit |
| Formal Charge | 0 | RDKit |
| Ring Count | 1 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 164.083729624 g/mol | RDKit |
| Boiling Point | 76-78 °C @ 0.3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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
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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.
External Resources
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MW = 164.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O2.
