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Molecule
2,6-Dimethyl-3,5-Heptanedione
CAS: 18362-64-6 · C9H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18362-64-6
- Molecular Formula
- C9H16O2
- Molecular Mass
- 156.22 g/mol
Identifiers
CAS Registry Number
18362-64-6
SMILES
CC(C)C(=O)CC(=O)C(C)C
InChI Key
CEGGECULKVTYMM-UHFFFAOYSA-N
InChI
InChI=1S/C9H16O2/c1-6(2)8(10)5-9(11)7(3)4/h6-7H,5H2,1-4H3
Names and Synonyms
- 2,6-Dimethyl-3,5-Heptanedione Systematic Name
- 3,5-Heptanedione, 2,6-dimethyl- Synonym
- 2,6-Dimethyl-3,5-heptanedione Synonym
- Diisobutyrylmethane Synonym
- Di-iso-butyrylmethane Synonym
- 2,6-Dimethyl-3,5-dioxoheptane Synonym
- 1,3-Diisopropyl-1,3-propanedione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.22 g/mol | CAS Common Chemistry |
| 156.22499999999997 g/mol | RDKit | |
| 156.225 g/mol | RDKit | |
| Canonical SMILES | O=C(CC(=O)C(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O2/c1-6(2)8(10)5-9(11)7(3)4/h6-7H,5H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CEGGECULKVTYMM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,6-Dimethyl-3,5-heptanedione | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 1.8267 | RDKit |
| Molar Refractivity | 44.307000000000016 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 156.115029752 g/mol | RDKit |
| Boiling Point | 75-77 °C @ 7 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 = 156.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H16O2.
