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Molecule
1,1′,1′′-(1,3,5-Benzenetriyl)Tris[Ethanone]
CAS: 779-90-8 · C12H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 779-90-8
- Molecular Formula
- C12H12O3
- Molecular Mass
- 204.22 g/mol
Identifiers
CAS Registry Number
779-90-8
SMILES
CC(=O)c1cc(C(C)=O)cc(C(C)=O)c1
InChI Key
HSOAIPRTHLEQFI-UHFFFAOYSA-N
InChI
InChI=1S/C12H12O3/c1-7(13)10-4-11(8(2)14)6-12(5-10)9(3)15/h4-6H,1-3H3
Names and Synonyms
- 1,1′,1′′-(1,3,5-Benzenetriyl)Tris[Ethanone] Systematic Name
- Ethanone, 1,1′,1′′-(1,3,5-benzenetriyl)tris- Synonym
- Benzene, 1,3,5-triacetyl- Synonym
- 1,1′,1′′-(1,3,5-Benzenetriyl)tris[ethanone] Synonym
- 1,3,5-Triacetylbenzene Synonym
- NSC 61943 Synonym
- 1-(3,5-Diacetylphenyl)ethan-1-one Synonym
- 1-(3,5-Diacetylphenyl)ethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.22 g/mol | CAS Common Chemistry |
| 204.22499999999997 g/mol | RDKit | |
| 204.225 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 |
| 2.2944 | RDKit | |
| Molar Refractivity | 56.45550000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 204.078644244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 204.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H12O3.
