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2-(Acetyloxy)-1-Phenylethanone
CAS: 2243-35-8 | C10H10O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
2243-35-8
Molecular Formula:
C10H10O3
Molecular Mass:
178.19 g/mol
Names and Synonyms:
2-(Acetyloxy)-1-Phenylethanone
Ethanone, 2-(acetyloxy)-1-phenyl-
Acetophenone, 2-hydroxy-, acetate
2-(Acetyloxy)-1-phenylethanone
ω-Acetoxyacetophenone
Phenacyl acetate
2-Hydroxyacetophenoneacetate
α-Acetoxyacetophenone
2-Acetoxyacetophenone
Acetic acid 2-oxo-2-phenylethyl ester
NSC 9837
Benzoylmethyl acetate
2-Oxo-2-phenylethyl acetate
Identifiers:
SMILES:
CC(=O)OCC(=O)c1ccccc1
InChI:
InChI=1S/C10H10O3/c1-8(11)13-7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3
Key Properties
Boiling Point
270 °C
CAS Common Chemistry
Melting Point
49 °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 | 178.19 g/mol | CAS Common Chemistry |
| 178.187 g/mol | RDKit | |
| 178.06299418 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 |
| LogP | 1.4324000000000001 | RDKit |
| Molar Refractivity | 47.405500000000025 | RDKit |
