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4-Methylphenyl Acetate
CAS: 140-39-6 | C9H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
140-39-6
Molecular Formula:
C9H10O2
Molecular Mass:
150.18 g/mol
Names and Synonyms:
4-Methylphenyl Acetate
Acetic acid, 4-methylphenyl ester
Acetic acid, p-tolyl ester
p-Cresol acetate
Narceol
p-Tolyl acetate
p-Tolyl ethanoate
p-Methylphenyl acetate
p-Acetoxytoluene
4-Methylphenyl acetate
4-Acetoxytoluene
4-Tolyl acetate
NSC 43244
NSC 65594
Identifiers:
SMILES:
CC(=O)Oc1ccc(C)cc1
InChI:
InChI=1S/C9H10O2/c1-7-3-5-9(6-4-7)11-8(2)10/h3-6H,1-2H3
Key Properties
Boiling Point
212.5 °C
CAS Common Chemistry
Melting Point
48.5 °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 | 150.18 g/mol | CAS Common Chemistry |
| 150.177 g/mol | RDKit | |
| 150.06807956 g/mol | RDKit | |
| Boiling Point | 212.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1=CC=C(C=C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O2/c1-7-3-5-9(6-4-7)11-8(2)10/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CDJJKTLOZJAGIZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48.5 °C | CAS Common Chemistry |
| Name | 4-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 |
