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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 Weight:
150.177 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
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 150.177 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 150.06807956 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.4021 | RDKit |
| cas-melting-point | 107-115 °C None | Legacy Database |
| molecular_mass | 150.18 g/mol | Legacy Database |
| density | 0.99 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Methyl_phenylacetate None | Legacy Database |
| cas-boiling-point | 216.5 °C None | Legacy Database |
| cas-canonical-smile | O=C(OC)CC=1C=CC=CC1 None | Legacy Database |
| cas-density | 0.9896 g/cm3 @ Temp: 14 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H10O2/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=CRZQGDNQQAALAY-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Methyl phenylacetate None | Legacy Database |
| wikipedia-name | Methyl phenylacetate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.16200000000003 | RDKit |
