Back to Search
1,1′,1′′-(1,3,5-Benzenetriyl)Tris[Ethanone]
CAS: 779-90-8 | C12H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
779-90-8
Molecular Formula:
C12H12O3
Molecular Mass:
204.22 g/mol
Names and Synonyms:
1,1′,1′′-(1,3,5-Benzenetriyl)Tris[Ethanone]
Ethanone, 1,1′,1′′-(1,3,5-benzenetriyl)tris-
Benzene, 1,3,5-triacetyl-
1,1′,1′′-(1,3,5-Benzenetriyl)tris[ethanone]
1,3,5-Triacetylbenzene
NSC 61943
1-(3,5-Diacetylphenyl)ethan-1-one
1-(3,5-Diacetylphenyl)ethanone
Identifiers:
SMILES:
CC(=O)c1cc(C(C)=O)cc(C(C)=O)c1
InChI:
InChI=1S/C12H12O3/c1-7(13)10-4-11(8(2)14)6-12(5-10)9(3)15/h4-6H,1-3H3
Key Properties
Melting Point
160-162 °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 | 204.22 g/mol | CAS Common Chemistry |
| 204.22499999999997 g/mol | RDKit | |
| 204.078644244 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=C(C=C(C1)C(=O)C)C(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H12O3/c1-7(13)10-4-11(8(2)14)6-12(5-10)9(3)15/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HSOAIPRTHLEQFI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160-162 °C | CAS Common Chemistry |
| Name | 1,1′,1′′-(1,3,5-Benzenetriyl)tris[ethanone] | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 51.21 Ų | RDKit |
| LogP | 2.2944000000000004 | RDKit |
| Molar Refractivity | 56.45550000000002 | RDKit |
