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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
Names and Synonyms:
2-Methyl-2-pentanol-4-one
Tyranton
Acetonyldimethylcarbinol
2-Methyl-4-oxo-2-pentanol
Pyranton A
4-Methyl-4-hydroxy-2-pentanone
2-Hydroxy-2-methyl-4-pentanone
4-Hydroxy-4-methyl-2-oxopentane
NSC 9005
2-Methyl-4-oxopentan-2-ol
Diacetone Alcohol
2-Pentanone, 4-hydroxy-4-methyl-
4-Hydroxy-4-methyl-2-pentanone
Diacetone alcohol
Diketone alcohol
4-Hydroxy-2-keto-4-methylpentane
Identifiers:
SMILES:
CC(=O)CC(C)(C)O
InChI:
InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3
Key Properties
Boiling Point
22.0 °C @ Press: 1.0 Torr
CAS Common Chemistry
Melting Point
-44 °C
CAS Common Chemistry
Density
0.94 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.16 g/mol | CAS Common Chemistry |
| 116.15999999999998 g/mol | RDKit | |
| 116.083729624 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9382 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diacetone_alcohol | CAS Common Chemistry |
| Boiling Point | 22.0 °C @ Press: 1.0 Torr | 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 |
| Molar Refractivity | 31.595799999999983 | RDKit |
