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Deuterated Acetone
CAS: 666-52-4 | C3H6O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
666-52-4
Molecular Formula:
C3H6O
Molecular Mass:
64.12 g/mol
Names and Synonyms:
Deuterated Acetone
2-Propanone-1,1,1,3,3,3-d6
Acetone-d6
Hexadeuterioacetone
Hexadeuteroacetone
Perdeuterioacetone
Acetone-d6
2-Propanone-d6
Perdeuteroacetone
1,1,1,3,3,3-Hexadeutero-2-propanone
1,1,1,3,3,3-Hexadeuteriopropan-2-one
Identifiers:
SMILES:
[2H]C([2H])([2H])C(=O)C([2H])([2H])[2H]
InChI:
InChI=1S/C3H6O/c1-3(2)4/h1-2H3/i1D3,2D3
Key Properties
Boiling Point
55.5 °C
CAS Common Chemistry
Melting Point
-98.3 °C
CAS Common Chemistry
Density
0.87 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 | 64.12 g/mol | CAS Common Chemistry |
| 64.11661066799999 g/mol | RDKit | |
| 64.079525288 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8749 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Deuterated_acetone | CAS Common Chemistry |
| Boiling Point | 55.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H6O/c1-3(2)4/h1-2H3/i1D3,2D3 | CAS Common Chemistry |
| InChI Key | InChIKey=CSCPPACGZOOCGX-WFGJKAKNSA-N | CAS Common Chemistry |
| Melting Point | -98.3 °C | CAS Common Chemistry |
| Name | Acetone-d6 | CAS Common Chemistry |
| Deuterated acetone | CAS Common Chemistry | |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 0.5952999999999999 | RDKit |
| Molar Refractivity | 16.355 | RDKit |
