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Molecule
Butanone
CAS: 78-93-3 · C4H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 78-93-3
- Molecular Formula
- C4H8O
- Molecular Mass
- 72.11 g/mol
Identifiers
CAS Registry Number
78-93-3
SMILES
CCC(C)=O
InChI Key
ZWEHNKRNPOVVGH-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3
Names and Synonyms
- Butanone Common Name
- 2-Butanone Synonym
- Butanone Synonym
- Ethyl methyl ketone Synonym
- MEK Synonym
- 3-Butanone Synonym
- Methyl ethyl ketone Synonym
- Superbutanox M 50 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 72.11 g/mol | CAS Common Chemistry |
| 72.10699999999999 g/mol | RDKit | |
| 72.107 g/mol | RDKit | |
| Density | 0.81 g/cm³ | CAS Common Chemistry |
| 0.805 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Butanone | CAS Common Chemistry |
| Boiling Point | 79.6 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZWEHNKRNPOVVGH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -86 °C | CAS Common Chemistry |
| Name | Methyl ethyl ketone | CAS Common Chemistry |
| Butanone | CAS Common Chemistry | |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 0.9854 | RDKit |
| Molar Refractivity | 20.971999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 72.057514876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
100
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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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Quick conversion
MW = 72.11 g/mol; density = 0.810 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8O.
