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Molecule
Diisopropyl Ketone
CAS: 565-80-0 · C7H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 565-80-0
- Molecular Formula
- C7H14O
- Molecular Mass
- 114.19 g/mol
Identifiers
CAS Registry Number
565-80-0
SMILES
CC(C)C(=O)C(C)C
InChI Key
HXVNBWAKAOHACI-UHFFFAOYSA-N
InChI
InChI=1S/C7H14O/c1-5(2)7(8)6(3)4/h5-6H,1-4H3
Names and Synonyms
- Diisopropyl Ketone Synonym
- 3-Pentanone, 2,4-dimethyl- Synonym
- 2,4-Dimethyl-3-pentanone Synonym
- Diisopropyl ketone Synonym
- Isobutyrone Synonym
- Isopropyl ketone Synonym
- NSC 14662 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Boiling Point | 125.4 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C(C)C)C(C)C | CAS Common Chemistry |
| Molecular Mass | 114.19 g/mol | CAS Common Chemistry |
| 114.18799999999997 g/mol | RDKit | |
| 114.188 g/mol | RDKit | |
| Density | 0.80 g/cm³ | CAS Common Chemistry |
| 0.8039 g/cm3 @ 20 °C | CAS Common Chemistry | |
| InChI | InChI=1S/C7H14O/c1-5(2)7(8)6(3)4/h5-6H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HXVNBWAKAOHACI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -69 °C | CAS Common Chemistry |
| Name | Diisopropyl ketone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.8675 | RDKit |
| Molar Refractivity | 34.682999999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 114.104465068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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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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Quick conversion
MW = 114.19 g/mol; density = 0.800 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14O.
