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Molecule
1-[3-(Acetyloxy)Phenyl]Ethanone
CAS: 2454-35-5 · C10H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2454-35-5
- Molecular Formula
- C10H10O3
- Molecular Mass
- 178.19 g/mol
Identifiers
CAS Registry Number
2454-35-5
SMILES
CC(=O)Oc1cccc(C(C)=O)c1
InChI Key
OTHYPAMNTUGKDK-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O3/c1-7(11)9-4-3-5-10(6-9)13-8(2)12/h3-6H,1-2H3
Names and Synonyms
- 1-[3-(Acetyloxy)Phenyl]Ethanone Synonym
- Ethanone, 1-[3-(acetyloxy)phenyl]- Synonym
- Acetophenone, 3′-hydroxy-, acetate Synonym
- 1-[3-(Acetyloxy)phenyl]ethanone Synonym
- m-Acetylphenyl acetate Synonym
- 3′-Acetoxyacetophenone Synonym
- 3-Acetylphenyl acetate Synonym
- NSC 174054 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.19 g/mol | CAS Common Chemistry |
| 178.18699999999998 g/mol | RDKit | |
| 178.187 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=CC=CC(=C1)C(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O3/c1-7(11)9-4-3-5-10(6-9)13-8(2)12/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OTHYPAMNTUGKDK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44-44.5 °C | CAS Common Chemistry |
| Name | 1-[3-(Acetyloxy)phenyl]ethanone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 1.8145 | RDKit |
| Molar Refractivity | 47.755500000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 178.06299418 g/mol | RDKit |
| Boiling Point | 147 °C @ 9 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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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MW = 178.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10O3.
