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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
Names and Synonyms:
Benzeneacetic Acid, 4-Methyl-, Methyl Ester
Benzeneacetic acid, 4-methyl-, methyl ester
Acetic acid, p-tolyl-, methyl ester
p-Tolylacetic acid methyl ester
Methyl 4-methylbenzeneacetate
Methyl (p-methylphenyl)acetate
Methyl p-tolylacetate
(4-Methylphenyl)acetic acid methyl ester
Methyl (4-methylphenyl)acetate
Methyl 2-(4-methylphenyl)acetate
Identifiers:
SMILES:
COC(=O)Cc1ccc(C)cc1
InChI:
InChI=1S/C10H12O2/c1-8-3-5-9(6-4-8)7-10(11)12-2/h3-6H,7H2,1-2H3
Key Properties
Boiling Point
76-78 °C @ Press: 0.3 Torr
CAS Common Chemistry
Melting Point
60-60.5 °C
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 |
| 164.204 g/mol | RDKit | |
| 164.083729624 g/mol | RDKit | |
| Boiling Point | 76-78 °C @ Press: 0.3 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 46.89900000000003 | RDKit |
