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Molecule
2-Methyl-1,3-Cyclopentanedione
CAS: 765-69-5 · C6H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 765-69-5
- Molecular Formula
- C6H8O2
- Molecular Mass
- 112.13 g/mol
Identifiers
CAS Registry Number
765-69-5
SMILES
CC1C(=O)CCC1=O
InChI Key
HXZILEQYFQYQCE-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O2/c1-4-5(7)2-3-6(4)8/h4H,2-3H2,1H3
Names and Synonyms
- 2-Methyl-1,3-Cyclopentanedione Synonym
- 1,3-Cyclopentanedione, 2-methyl- Synonym
- 2-Methyl-1,3-cyclopentanedione Synonym
- 2-Methyl-1,3-cyclopentadione Synonym
- NSC 54458 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.13 g/mol | CAS Common Chemistry |
| 112.128 g/mol | RDKit | |
| Canonical SMILES | O=C1CCC(=O)C1C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O2/c1-4-5(7)2-3-6(4)8/h4H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HXZILEQYFQYQCE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 212-214 °C | CAS Common Chemistry |
| Name | 2-Methyl-1,3-cyclopentanedione | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 0.5545 | RDKit |
| Molar Refractivity | 28.41199999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 112.052429496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 112.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8O2.
