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Molecule
2-Methyl-2-pentanol-4-one
CAS: 123-42-2 · C6H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 123-42-2
- Molecular Formula
- C6H12O2
- Molecular Mass
- 116.16 g/mol
Identifiers
CAS Registry Number
123-42-2
SMILES
CC(=O)CC(C)(C)O
InChI Key
SWXVUIWOUIDPGS-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3
Names and Synonyms
- 2-Methyl-2-pentanol-4-one Synonym
- Tyranton Synonym
- Acetonyldimethylcarbinol Synonym
- 2-Methyl-4-oxo-2-pentanol Synonym
- Pyranton A Synonym
- 4-Methyl-4-hydroxy-2-pentanone Synonym
- 2-Hydroxy-2-methyl-4-pentanone Synonym
- 4-Hydroxy-4-methyl-2-oxopentane Synonym
- NSC 9005 Synonym
- 2-Methyl-4-oxopentan-2-ol Synonym
- Diacetone Alcohol Synonym
- 2-Pentanone, 4-hydroxy-4-methyl- Synonym
- 4-Hydroxy-4-methyl-2-pentanone Synonym
- Diacetone alcohol Synonym
- Diketone alcohol Synonym
- 4-Hydroxy-2-keto-4-methylpentane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.16 g/mol | CAS Common Chemistry |
| 116.15999999999998 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9382 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diacetone_alcohol | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CC(O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SWXVUIWOUIDPGS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -44 °C | CAS Common Chemistry |
| Name | Diacetone alcohol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.7363999999999999 | RDKit |
| 0.7364 | RDKit | |
| Molar Refractivity | 31.595799999999983 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 116.083729624 g/mol | RDKit |
| Boiling Point | 22.0 °C @ 1.0 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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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MW = 116.16 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O2.
