Back to Search
3-Methylphenyl Acetate
CAS: 122-46-3 | C9H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
122-46-3
Molecular Formula:
C9H10O2
Molecular Mass:
150.18 g/mol
Names and Synonyms:
3-Methylphenyl Acetate
Acetic acid, 3-methylphenyl ester
Acetic acid, m-tolyl ester
Acetic acid m-cresol ester
m-Acetoxytoluene
Cresatin
m-Cresyl acetate
Kresatin
m-Tolyl acetate
m-Cresol acetate
3-Methylphenyl acetate
3-Acetoxytoluene
3-Cresyl acetate
3-Tolyl acetate
3-Methylphenol acetate
m-Methylphenyl acetate
NSC 4795
Identifiers:
SMILES:
CC(=O)Oc1cccc(C)c1
InChI:
InChI=1S/C9H10O2/c1-7-4-3-5-9(6-7)11-8(2)10/h3-6H,1-2H3
Key Properties
Boiling Point
212 °C
CAS Common Chemistry
Melting Point
12 °C
CAS Common Chemistry
Density
1.05 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 | 150.18 g/mol | CAS Common Chemistry |
| 150.177 g/mol | RDKit | |
| 150.06807956 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.048 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 212 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1=CC=CC(=C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O2/c1-7-4-3-5-9(6-7)11-8(2)10/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OTGAHJPFNKQGAE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 12 °C | CAS Common Chemistry |
| Name | 3-Methylphenyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.92032 | RDKit |
| Molar Refractivity | 42.48800000000002 | RDKit |
