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Molecule
3,4-Dimethyl-1,2-Cyclopentanedione
CAS: 13494-06-9 · C7H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13494-06-9
- Molecular Formula
- C7H10O2
- Molecular Mass
- 126.15 g/mol
Identifiers
CAS Registry Number
13494-06-9
SMILES
CC1CC(=O)C(=O)C1C
InChI Key
WGAVDEVFJDQIMZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H10O2/c1-4-3-6(8)7(9)5(4)2/h4-5H,3H2,1-2H3
Names and Synonyms
- 3,4-Dimethyl-1,2-Cyclopentanedione Synonym
- 1,2-Cyclopentanedione, 3,4-dimethyl- Synonym
- 3,4-Dimethyl-1,2-cyclopentanedione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.15 g/mol | CAS Common Chemistry |
| 126.15499999999997 g/mol | RDKit | |
| 126.155 g/mol | RDKit | |
| Canonical SMILES | O=C1C(=O)C(C)C(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H10O2/c1-4-3-6(8)7(9)5(4)2/h4-5H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WGAVDEVFJDQIMZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 71-72 °C | CAS Common Chemistry |
| Name | 3,4-Dimethyl-1,2-cyclopentanedione | 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 | 0.8005 | RDKit |
| Molar Refractivity | 32.95899999999999 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 |
| Boiling Point | 66 °C @ 1 Torr | CAS Common Chemistry |
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.
