Back to Search
Molecule
2-(Acetyloxy)-1-Phenylethanone
CAS: 2243-35-8 · C10H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2243-35-8
- Molecular Formula
- C10H10O3
- Molecular Mass
- 178.19 g/mol
Identifiers
CAS Registry Number
2243-35-8
SMILES
CC(=O)OCC(=O)c1ccccc1
InChI Key
BGAXCPSNMHVHJC-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O3/c1-8(11)13-7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3
Names and Synonyms
- 2-(Acetyloxy)-1-Phenylethanone Systematic Name
- Ethanone, 2-(acetyloxy)-1-phenyl- Synonym
- Acetophenone, 2-hydroxy-, acetate Synonym
- 2-(Acetyloxy)-1-phenylethanone Synonym
- ω-Acetoxyacetophenone Synonym
- Phenacyl acetate Synonym
- 2-Hydroxyacetophenoneacetate Synonym
- α-Acetoxyacetophenone Synonym
- 2-Acetoxyacetophenone Synonym
- Acetic acid 2-oxo-2-phenylethyl ester Synonym
- NSC 9837 Synonym
- Benzoylmethyl acetate Synonym
- 2-Oxo-2-phenylethyl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.19 g/mol | CAS Common Chemistry |
| 178.187 g/mol | RDKit | |
| Boiling Point | 270 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC(=O)C=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O3/c1-8(11)13-7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BGAXCPSNMHVHJC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49 °C | CAS Common Chemistry |
| Name | 2-(Acetyloxy)-1-phenylethanone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 1.4324000000000001 | RDKit |
| 1.4324 | RDKit | |
| 1.36 | chempirical lib | |
| Molar Refractivity | 47.405500000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 178.06299418 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
Convert
Quick conversion
MW = 178.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10O3.
