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3-Hydroxy-3-Methyl-2-Butanone
CAS: 115-22-0 | C5H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
115-22-0
Molecular Formula:
C5H10O2
Molecular Weight:
102.13299999999998 g/mol
Names and Synonyms:
3-Hydroxy-3-Methyl-2-Butanone
2-Butanone, 3-hydroxy-3-methyl-
3-Hydroxy-3-methyl-2-butanone
2-Hydroxy-2-methyl-3-butanone
3-Methylacetoin
Dimethylacetylcarbinol
2-Methyl-2-hydroxy-3-butanone
Methylacetoin
1-Hydroxy-1-methylethyl methyl ketone
3-Hydroxy-3-methylbutanone
Acetyldimethylcarbinol
3-Methyl-3-hydroxy-2-butanone
NSC 5576
2-Methyl-3-oxobutan-2-ol
Identifiers:
SMILES:
CC(=O)C(C)(C)O
InChI:
InChI=1S/C5H10O2/c1-4(6)5(2,3)7/h7H,1-3H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 102.13 g/mol | Legacy Database |
| density | 0.96 g/cm³ | Legacy Database |
| cas-boiling-point | 140.5 °C None | Legacy Database |
| cas-canonical-smile | O=C(C)C(O)(C)C None | Legacy Database |
| cas-density | 0.9632 g/cm3 @ Temp: 21 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H10O2/c1-4(6)5(2,3)7/h7H,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BNDRWEVUODOUDW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 84-85 °C None | Legacy Database |
| cas-name | 3-Hydroxy-3-methyl-2-butanone None | Legacy Database |
| LogP | 0.3463 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 102.13299999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 102.06807956 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.978799999999985 | RDKit |
