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1,3-Diacetylbenzene
CAS: 6781-42-6 | C10H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6781-42-6
Molecular Formula:
C10H10O2
Molecular Mass:
162.19 g/mol
Names and Synonyms:
1,3-Diacetylbenzene
Ethanone, 1,1′-(1,3-phenylene)bis-
Benzene, m-diacetyl-
1,1′-(1,3-Phenylene)bis[ethanone]
m-Diacetylbenzene
1,3-Diacetylbenzene
1,3-Bis(1-oxoethyl)benzene
2,6-Diacetylbenzene
3-Acetylacetophenone
1-(3-Acetylphenyl)ethanone
m-Acetylacetophenone
Identifiers:
SMILES:
CC(=O)c1cccc(C(C)=O)c1
InChI:
InChI=1S/C10H10O2/c1-7(11)9-4-3-5-10(6-9)8(2)12/h3-6H,1-2H3
Key Properties
Boiling Point
152 °C
CAS Common Chemistry
Melting Point
32 °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 |
| 162.18799999999996 g/mol | RDKit | |
| 162.06807956 g/mol | RDKit | |
| Boiling Point | 152 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=CC(=C1)C(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O2/c1-7(11)9-4-3-5-10(6-9)8(2)12/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VCHOFVSNWYPAEF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 32 °C | CAS Common Chemistry |
| Name | 1,3-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 |
