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Deuterated Acetone
CAS: 666-52-4 | C3H6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
666-52-4
Molecular Formula:
C3H6O
Molecular Weight:
64.11661066799999 g/mol
Names and Synonyms:
Deuterated Acetone
Synonym
2-Propanone-1,1,1,3,3,3-d6
Synonym
Acetone-d6
Synonym
Hexadeuterioacetone
Synonym
Hexadeuteroacetone
Synonym
Perdeuterioacetone
Synonym
Acetone-d6
Synonym
2-Propanone-d6
Synonym
Perdeuteroacetone
Synonym
1,1,1,3,3,3-Hexadeutero-2-propanone
Synonym
1,1,1,3,3,3-Hexadeuteriopropan-2-one
Synonym
Identifiers:
SMILES:
[2H]C([2H])([2H])C(=O)C([2H])([2H])[2H]
InChI:
InChI=1S/C3H6O/c1-3(2)4/h1-2H3/i1D3,2D3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 64.11661066799999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 64.079525288 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 | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.5952999999999999 | RDKit |
| molecular_mass | 64.12 g/mol | Legacy Database |
| density | 0.87 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Deuterated_acetone None | Legacy Database |
| cas-boiling-point | 55.5 °C None | Legacy Database |
| cas-canonical-smile | O=C(C)C None | Legacy Database |
| cas-density | 0.8749 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H6O/c1-3(2)4/h1-2H3/i1D3,2D3 None | Legacy Database |
| cas-inchi-key | InChIKey=CSCPPACGZOOCGX-WFGJKAKNSA-N None | Legacy Database |
| cas-melting-point | -98.3 °C None | Legacy Database |
| cas-name | Acetone-d6 None | Legacy Database |
| wikipedia-name | Deuterated acetone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 16.355 | RDKit |