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Molecule
4-Hydroxy-2-Butanone
CAS: 590-90-9 · C4H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 590-90-9
- Molecular Formula
- C4H8O2
- Molecular Mass
- 88.11 g/mol
Identifiers
CAS Registry Number
590-90-9
SMILES
CC(=O)CCO
InChI Key
LVSQXDHWDCMMRJ-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 88.11 g/mol | CAS Common Chemistry |
| 88.106 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.1089 g/cm3 @ 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 |
| -0.0422 | RDKit | |
| Molar Refractivity | 22.383799999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 88.052429496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 88.11 g/mol; density = 1.110 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8O2.
