Back to Search
4-Hydroxy-2-Butanone
CAS: 590-90-9 | C4H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
590-90-9
Molecular Formula:
C4H8O2
Molecular Weight:
88.106 g/mol
Names and Synonyms:
4-Hydroxy-2-Butanone
Synonym
2-Butanone, 4-hydroxy-
Synonym
4-Hydroxy-2-butanone
Synonym
4-Butanol-2-one
Synonym
Methylolacetone
Synonym
3-Ketobutan-1-ol
Synonym
3-Oxo-1-butanol
Synonym
Monomethylolacetone
Synonym
3-Oxobutanol
Synonym
3-Ketobutanol
Synonym
1-Hydroxybutan-3-one
Synonym
2-Hydroxyethyl methyl ketone
Synonym
NSC 41219
Synonym
Identifiers:
SMILES:
CC(=O)CCO
InChI:
InChI=1S/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 88.106 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 88.052429496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.04219999999999996 | RDKit |
| molecular_mass | 88.11 g/mol | Legacy Database |
| density | 1.11 g/cm³ | Legacy Database |
| cas-boiling-point | 109 °C None | Legacy Database |
| cas-canonical-smile | O=C(C)CCO None | Legacy Database |
| cas-density | 1.1089 g/cm3 @ Temp: 24 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LVSQXDHWDCMMRJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 121 °C @ Solvent: Benzene, Cyclohexane, Acetone None | Legacy Database |
| cas-name | 4-Hydroxy-2-butanone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.383799999999994 | RDKit |