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Molecule
Dimedone
CAS: 126-81-8 · C8H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 126-81-8
- Molecular Formula
- C8H12O2
- Molecular Mass
- 140.18 g/mol
Identifiers
CAS Registry Number
126-81-8
SMILES
CC1(C)CC(=O)CC(=O)C1
InChI Key
BADXJIPKFRBFOT-UHFFFAOYSA-N
InChI
InChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-5H2,1-2H3
Names and Synonyms
- Dimedone Common Name
- 1,3-Cyclohexanedione, 5,5-dimethyl- Synonym
- 5,5-Dimethyl-1,3-cyclohexanedione Synonym
- Cyclomethone Synonym
- Dimedon Synonym
- Dimedone Synonym
- 1,1-Dimethyl-3,5-cyclohexanedione Synonym
- 5,5-Dimethyldihydroresorcinol Synonym
- 1,1-Dimethyl-3,5-diketocyclohexane Synonym
- Medon Synonym
- Methone Synonym
- Lu 274 Synonym
- 5,5-Dimethylhydroresorcinol Synonym
- Methon Synonym
- NSC 14984 Synonym
- NSC 17544 Synonym
- NSC 242994 Synonym
- NSC 43759 Synonym
- 5,5-Dimethyl-1,3-cyclohexandione Synonym
- 5,5-Dimethyl-1,3-dioxocyclohexane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.18 g/mol | CAS Common Chemistry |
| 140.182 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dimedone | CAS Common Chemistry |
| Canonical SMILES | O=C1CC(=O)CC(C)(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BADXJIPKFRBFOT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150 °C (decomp) | CAS Common Chemistry |
| Name | Dimedone | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.3347 | RDKit |
| Molar Refractivity | 37.646 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 140.083729624 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 = 140.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12O2.
