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Methyl Phenylacetate
CAS: 101-41-7 | C9H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
101-41-7
Molecular Formula:
C9H10O2
Molecular Mass:
150.18 g/mol
Names and Synonyms:
Methyl Phenylacetate
Benzeneacetic acid, methyl ester
Acetic acid, phenyl-, methyl ester
Methyl phenylacetate
Methyl α-toluate
Phenylacetic acid methyl ester
Methyl benzeneacetate
Methyl benzeneethanoate
Methyl phenylethanoate
Methyl α-phenylacetate
2-Methoxy-1-phenyl-2-oxoethane
NSC 401667
NSC 9405
Identifiers:
SMILES:
COC(=O)Cc1ccccc1
InChI:
InChI=1S/C9H10O2/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
Key Properties
Boiling Point
216.5 °C
CAS Common Chemistry
Melting Point
107-115 °C
CAS Common Chemistry
Density
0.99 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 | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9896 g/cm3 @ Temp: 14 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methyl_phenylacetate | CAS Common Chemistry |
| Boiling Point | 216.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O2/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CRZQGDNQQAALAY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107-115 °C | CAS Common Chemistry |
| Name | Methyl phenylacetate | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.4021 | RDKit |
| Molar Refractivity | 42.16200000000003 | RDKit |
