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Molecule
3-Methylphenyl Acetate
CAS: 122-46-3 · C9H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 122-46-3
- Molecular Formula
- C9H10O2
- Molecular Mass
- 150.18 g/mol
Identifiers
CAS Registry Number
122-46-3
SMILES
CC(=O)Oc1cccc(C)c1
InChI Key
OTGAHJPFNKQGAE-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O2/c1-7-4-3-5-9(6-7)11-8(2)10/h3-6H,1-2H3
Names and Synonyms
- 3-Methylphenyl Acetate Synonym
- Acetic acid, 3-methylphenyl ester Synonym
- Acetic acid, m-tolyl ester Synonym
- Acetic acid m-cresol ester Synonym
- m-Acetoxytoluene Synonym
- Cresatin Synonym
- m-Cresyl acetate Synonym
- Kresatin Synonym
- m-Tolyl acetate Synonym
- m-Cresol acetate Synonym
- 3-Methylphenyl acetate Synonym
- 3-Acetoxytoluene Synonym
- 3-Cresyl acetate Synonym
- 3-Tolyl acetate Synonym
- 3-Methylphenol acetate Synonym
- m-Methylphenyl acetate Synonym
- NSC 4795 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.18 g/mol | CAS Common Chemistry |
| 150.177 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.048 g/cm3 @ 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 |
| 1.9203 | RDKit | |
| Molar Refractivity | 42.48800000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 150.06807956 g/mol | RDKit |
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
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.
External Resources
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Quick conversion
MW = 150.18 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O2.
