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1,4-Diacetylbenzene
CAS: 1009-61-6 | C10H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1009-61-6
Molecular Formula:
C10H10O2
Molecular Mass:
162.19 g/mol
Names and Synonyms:
1,4-Diacetylbenzene
Ethanone, 1,1′-(1,4-phenylene)bis-
Benzene, p-diacetyl-
1,1′-(1,4-Phenylene)bis[ethanone]
p-Diacetylbenzene
1,4-Diacetylbenzene
p-Acetylacetophenone
4′-Acetylacetophenone
NSC 295548
1,1′-(1,4-Phenylene)bis(ethan-1-one)
1,1′-(1,4-Phenylene)diethanone
1-(4-Acetylphenyl)ethanone
1-(4-Acetylphenyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1ccc(C(C)=O)cc1
InChI:
InChI=1S/C10H10O2/c1-7(11)9-3-5-10(6-4-9)8(2)12/h3-6H,1-2H3
Key Properties
Boiling Point
115-120 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
111-113 °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 | 162.19 g/mol | CAS Common Chemistry |
| 162.188 g/mol | RDKit | |
| 162.06807956 g/mol | RDKit | |
| Boiling Point | 115-120 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(C=C1)C(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O2/c1-7(11)9-3-5-10(6-4-9)8(2)12/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SKBBQSLSGRSQAJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 111-113 °C | CAS Common Chemistry |
| Name | 1,4-Diacetylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.0918 | RDKit |
| Molar Refractivity | 46.45100000000002 | RDKit |
