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Molecule
Di-Tert-Butyl Ketone
CAS: 815-24-7 · C9H18O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 815-24-7
- Molecular Formula
- C9H18O
- Molecular Mass
- 142.24 g/mol
Identifiers
CAS Registry Number
815-24-7
SMILES
CC(C)(C)C(=O)C(C)(C)C
InChI Key
UIQGEWJEWJMQSL-UHFFFAOYSA-N
InChI
InChI=1S/C9H18O/c1-8(2,3)7(10)9(4,5)6/h1-6H3
Names and Synonyms
- Di-Tert-Butyl Ketone Synonym
- 3-Pentanone, 2,2,4,4-tetramethyl- Synonym
- 2,2,4,4-Tetramethyl-3-pentanone Synonym
- Pivalone Synonym
- Di-tert-butyl ketone Synonym
- Hexamethylacetone Synonym
- 2,2,4,4-Tetramethylpentanone Synonym
- NSC 848 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.24 g/mol | CAS Common Chemistry |
| 142.242 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8776 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 152 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H18O/c1-8(2,3)7(10)9(4,5)6/h1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UIQGEWJEWJMQSL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -25.2 °C | CAS Common Chemistry |
| Name | Di-tert-butyl ketone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.6477000000000013 | RDKit |
| 2.6477 | RDKit | |
| Molar Refractivity | 43.917000000000016 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 142.135765196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 142.24 g/mol; density = 0.880 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H18O.
