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Molecule
2-Methyl-1,3-Cyclohexanedione
CAS: 1193-55-1 · C7H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1193-55-1
- Molecular Formula
- C7H10O2
- Molecular Mass
- 126.15 g/mol
Identifiers
CAS Registry Number
1193-55-1
SMILES
CC1C(=O)CCCC1=O
InChI Key
VSGJHHIAMHUZKF-UHFFFAOYSA-N
InChI
InChI=1S/C7H10O2/c1-5-6(8)3-2-4-7(5)9/h5H,2-4H2,1H3
Names and Synonyms
- 2-Methyl-1,3-Cyclohexanedione Systematic Name
- 1,3-Cyclohexanedione, 2-methyl- Synonym
- 2-Methyl-1,3-cyclohexanedione Synonym
- 1-Methyl-2,6-cyclohexanedione Synonym
- NSC 54460 Synonym
- 2-Methyl-1,3-cyclohexandione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.15 g/mol | CAS Common Chemistry |
| 126.155 g/mol | RDKit | |
| Canonical SMILES | O=C1CCCC(=O)C1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H10O2/c1-5-6(8)3-2-4-7(5)9/h5H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VSGJHHIAMHUZKF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 205-207 °C | CAS Common Chemistry |
| Name | 2-Methyl-1,3-cyclohexanedione | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 0.9446 | RDKit |
| Molar Refractivity | 33.02899999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 126.06807956 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 = 126.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10O2.
