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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
2-Propanone
Methyl ketone
Acetone
Dimethyl ketone
β-Ketopropane
Pyroacetic ether
Propanone
Dimethylformaldehyde
NSC 135802
Taimax
A 1060
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 58.08 g/mol | Legacy Database |
| density | 0.79 g/cm³ | Legacy Database | |
| wikipedia_url | https://en.wikipedia.org/wiki/Acetone | Legacy Database | |
| cas-boiling-point | 56.0 °C @ Press: 760 Torr | Legacy Database | |
| cas-canonical-smile | O=C(C)C | Legacy Database | |
| cas-density | 0.7899 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C3H6O/c1-3(2)4/h1-2H3 | Legacy Database | |
| cas-inchi-key | InChIKey=CSCPPACGZOOCGX-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | -94.8 °C | Legacy Database | |
| cas-name | Acetone | Legacy Database | |
| wikipedia-name | Acetone | Legacy Database | |
| LogP | 0.5952999999999999 | RDKit | |
| Molecular | Molecular Weight | 58.080000000000005 g/mol | RDKit |
| Exact | Exact Molecular Weight | 58.041864812 g/mol | RDKit |
| Heavy | Heavy Atom Count | 4 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 17.07 Ų | RDKit |
| Molar | Molar Refractivity | 16.355 | RDKit |
