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Molecule
3-Hydroxy-3-Methyl-2-Butanone
CAS: 115-22-0 · C5H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 115-22-0
- Molecular Formula
- C5H10O2
- Molecular Mass
- 102.13 g/mol
Identifiers
CAS Registry Number
115-22-0
SMILES
CC(=O)C(C)(C)O
InChI Key
BNDRWEVUODOUDW-UHFFFAOYSA-N
InChI
InChI=1S/C5H10O2/c1-4(6)5(2,3)7/h7H,1-3H3
Names and Synonyms
- 3-Hydroxy-3-Methyl-2-Butanone Synonym
- 2-Butanone, 3-hydroxy-3-methyl- Synonym
- 3-Hydroxy-3-methyl-2-butanone Synonym
- 2-Hydroxy-2-methyl-3-butanone Synonym
- 3-Methylacetoin Synonym
- Dimethylacetylcarbinol Synonym
- 2-Methyl-2-hydroxy-3-butanone Synonym
- Methylacetoin Synonym
- 1-Hydroxy-1-methylethyl methyl ketone Synonym
- 3-Hydroxy-3-methylbutanone Synonym
- Acetyldimethylcarbinol Synonym
- 3-Methyl-3-hydroxy-2-butanone Synonym
- NSC 5576 Synonym
- 2-Methyl-3-oxobutan-2-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 102.13 g/mol | CAS Common Chemistry |
| 102.13299999999998 g/mol | RDKit | |
| 102.133 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9632 g/cm3 @ 21 °C | CAS Common Chemistry | |
| Boiling Point | 140.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C)C(O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H10O2/c1-4(6)5(2,3)7/h7H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BNDRWEVUODOUDW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84-85 °C | CAS Common Chemistry |
| Name | 3-Hydroxy-3-methyl-2-butanone | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.3463 | RDKit |
| Molar Refractivity | 26.978799999999985 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 102.06807956 g/mol | RDKit |
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 = 102.13 g/mol; density = 0.960 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10O2.
