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1-[3-(Acetyloxy)Phenyl]Ethanone
CAS: 2454-35-5 | C10H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2454-35-5
Molecular Formula:
C10H10O3
Molecular Mass:
178.19 g/mol
Names and Synonyms:
1-[3-(Acetyloxy)Phenyl]Ethanone
Ethanone, 1-[3-(acetyloxy)phenyl]-
Acetophenone, 3′-hydroxy-, acetate
1-[3-(Acetyloxy)phenyl]ethanone
m-Acetylphenyl acetate
3′-Acetoxyacetophenone
3-Acetylphenyl acetate
NSC 174054
Identifiers:
SMILES:
CC(=O)Oc1cccc(C(C)=O)c1
InChI:
InChI=1S/C10H10O3/c1-7(11)9-4-3-5-10(6-9)13-8(2)12/h3-6H,1-2H3
Key Properties
Boiling Point
147 °C @ Press: 9 Torr
CAS Common Chemistry
Melting Point
44-44.5 °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 |
| 178.18699999999998 g/mol | RDKit | |
| 178.06299418 g/mol | RDKit | |
| Boiling Point | 147 °C @ Press: 9 Torr | CAS Common Chemistry |
| 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 |
| LogP | 1.8145 | RDKit |
| Molar Refractivity | 47.755500000000026 | RDKit |
