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Molecule
3,5,5-Trimethyl-1,2-Cyclohexanedione
CAS: 57696-89-6 · C9H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 57696-89-6
- Molecular Formula
- C9H14O2
- Molecular Mass
- 154.21 g/mol
Identifiers
CAS Registry Number
57696-89-6
SMILES
CC1CC(C)(C)CC(=O)C1=O
InChI Key
WEUZZYGESXCTCU-UHFFFAOYSA-N
InChI
InChI=1S/C9H14O2/c1-6-4-9(2,3)5-7(10)8(6)11/h6H,4-5H2,1-3H3
Names and Synonyms
- 3,5,5-Trimethyl-1,2-Cyclohexanedione Systematic Name
- 1,2-Cyclohexanedione, 3,5,5-trimethyl- Synonym
- 3,5,5-Trimethyl-1,2-cyclohexanedione Synonym
- 3,5,5-Trimethylcyclohexane-1,2-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.21 g/mol | CAS Common Chemistry |
| 154.20899999999997 g/mol | RDKit | |
| 154.209 g/mol | RDKit | |
| Canonical SMILES | O=C1C(=O)C(C)CC(C)(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H14O2/c1-6-4-9(2,3)5-7(10)8(6)11/h6H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WEUZZYGESXCTCU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 91 °C | CAS Common Chemistry |
| Name | 3,5,5-Trimethyl-1,2-cyclohexanedione | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 1.5807 | RDKit |
| Molar Refractivity | 42.19300000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 154.099379688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 154.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H14O2.
