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Molecule
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 Mass
- 64.12 g/mol
Identifiers
CAS Registry Number
666-52-4
SMILES
[2H]C([2H])([2H])C(=O)C([2H])([2H])[2H]
InChI Key
CSCPPACGZOOCGX-WFGJKAKNSA-N
InChI
InChI=1S/C3H6O/c1-3(2)4/h1-2H3/i1D3,2D3
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
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 | |
| 64.1166 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8749 g/cm3 @ 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 |
| 0 | RDKit | |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 0.5952999999999999 | RDKit |
| 0.5953 | RDKit | |
| Molar Refractivity | 16.355 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 58.08 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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Quick conversion
MW = 64.12 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6O.
