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Molecule
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
Identifiers
CAS Registry Number
101-41-7
SMILES
COC(=O)Cc1ccccc1
InChI Key
CRZQGDNQQAALAY-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O2/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
Names and Synonyms
- Methyl Phenylacetate Synonym
- Benzeneacetic acid, methyl ester Synonym
- Acetic acid, phenyl-, methyl ester Synonym
- Methyl phenylacetate Synonym
- Methyl α-toluate Synonym
- Phenylacetic acid methyl ester Synonym
- Methyl benzeneacetate Synonym
- Methyl benzeneethanoate Synonym
- Methyl phenylethanoate Synonym
- Methyl α-phenylacetate Synonym
- 2-Methoxy-1-phenyl-2-oxoethane Synonym
- NSC 401667 Synonym
- NSC 9405 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 | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9896 g/cm3 @ 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 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 = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O2.
