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1-[3,5-Bis(Acetyloxy)Phenyl]Ethanone
CAS: 35086-59-0 | C12H12O5
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
35086-59-0
Molecular Formula:
C12H12O5
Molecular Mass:
236.22 g/mol
Names and Synonyms:
1-[3,5-Bis(Acetyloxy)Phenyl]Ethanone
Ethanone, 1-[3,5-bis(acetyloxy)phenyl]-
Acetophenone, 3′,5′-dihydroxy-, diacetate
1-[3,5-Bis(acetyloxy)phenyl]ethanone
3,5-Diacetoxyacetophenone
3′,5′-Diacetoxyacetophenone
(3-Acetyl-5-acetyloxyphenyl) acetate
Identifiers:
SMILES:
CC(=O)Oc1cc(OC(C)=O)cc(C(C)=O)c1
InChI:
InChI=1S/C12H12O5/c1-7(13)10-4-11(16-8(2)14)6-12(5-10)17-9(3)15/h4-6H,1-3H3
Key Properties
Boiling Point
165-168 °C @ Press: 0.6 Torr
CAS Common Chemistry
Melting Point
93 °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 | 236.22 g/mol | CAS Common Chemistry |
| 236.22299999999998 g/mol | RDKit | |
| 236.068473484 g/mol | RDKit | |
| Boiling Point | 165-168 °C @ Press: 0.6 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC=1C=C(OC(=O)C)C=C(C1)C(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H12O5/c1-7(13)10-4-11(16-8(2)14)6-12(5-10)17-9(3)15/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QODJHYBESCIPOG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93 °C | CAS Common Chemistry |
| Name | 1-[3,5-Bis(acetyloxy)phenyl]ethanone | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.67 Ų | RDKit |
| LogP | 1.7398 | RDKit |
| Molar Refractivity | 59.064500000000024 | RDKit |
