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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 Mass:
88.11 g/mol
Names and Synonyms:
4-Hydroxy-2-Butanone
2-Butanone, 4-hydroxy-
4-Hydroxy-2-butanone
4-Butanol-2-one
Methylolacetone
3-Ketobutan-1-ol
3-Oxo-1-butanol
Monomethylolacetone
3-Oxobutanol
3-Ketobutanol
1-Hydroxybutan-3-one
2-Hydroxyethyl methyl ketone
NSC 41219
Identifiers:
SMILES:
CC(=O)CCO
InChI:
InChI=1S/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3
Key Properties
Boiling Point
109 °C
CAS Common Chemistry
Melting Point
121 °C @ Solvent: Benzene, Cyclohexane, Acetone
CAS Common Chemistry
Density
1.11 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 | 88.11 g/mol | CAS Common Chemistry |
| 88.106 g/mol | RDKit | |
| 88.052429496 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.1089 g/cm3 @ Temp: 24 °C | CAS Common Chemistry | |
| Boiling Point | 109 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LVSQXDHWDCMMRJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 121 °C @ Solvent: Benzene, Cyclohexane, Acetone | CAS Common Chemistry |
| Name | 4-Hydroxy-2-butanone | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | -0.04219999999999996 | RDKit |
| Molar Refractivity | 22.383799999999994 | RDKit |
