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Acetone
CAS: 67-64-1 | C3H6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
67-64-1
Molecular Formula:
C3H6O
Molecular Weight:
58.080000000000005 g/mol
Names and Synonyms:
Acetone
Synonym
2-Propanone
Synonym
Methyl ketone
Synonym
Acetone
Synonym
Dimethyl ketone
Synonym
β-Ketopropane
Synonym
Pyroacetic ether
Synonym
Propanone
Synonym
Dimethylformaldehyde
Synonym
NSC 135802
Synonym
Taimax
Synonym
A 1060
Synonym
Identifiers:
SMILES:
CC(C)=O
InChI:
InChI=1S/C3H6O/c1-3(2)4/h1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 58.08 g/mol | Legacy Database |
| density | 0.79 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Acetone None | Legacy Database |
| cas-boiling-point | 56.0 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O=C(C)C None | Legacy Database |
| cas-density | 0.7899 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H6O/c1-3(2)4/h1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=CSCPPACGZOOCGX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -94.8 °C None | Legacy Database |
| cas-name | Acetone None | Legacy Database |
| wikipedia-name | Acetone None | Legacy Database |
| LogP | 0.5952999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 58.080000000000005 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 58.041864812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 4 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 16.355 | RDKit |