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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
Names and Synonyms:
Butanone
2-Butanone
Butanone
Ethyl methyl ketone
MEK
3-Butanone
Methyl ethyl ketone
Superbutanox M 50
Identifiers:
SMILES:
CCC(C)=O
InChI:
InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3
Key Properties
Boiling Point
79.6 °C
CAS Common Chemistry
Melting Point
-86 °C
CAS Common Chemistry
Density
0.81 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 | 72.11 g/mol | CAS Common Chemistry |
| 72.10699999999999 g/mol | RDKit | |
| 72.057514876 g/mol | RDKit | |
| Density | 0.81 g/cm³ | CAS Common Chemistry |
| 0.805 g/cm3 @ Temp: 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 | RDKit |
