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| CAS No.: | 666-52-4 |
|---|---|
| Name: | ACETONE-D6 |
| Article Data: | 51 |
| Molecular Structure: | |
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|
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| Formula: | C3D6O |
| Molecular Weight: | 64.0324 |
| Synonyms: | Acetone-d6(6CI,8CI);1,1,1,3,3,3-Hexadeutero-2-propanone;2-Propanone-d6;Hexadeuterioacetone;Hexadeuteroacetone;Perdeuterioacetone;Perdeuteroacetone; |
| EINECS: | 211-563-9 |
| Density: | 0.852 g/cm3 |
| Melting Point: | ?93.8 °C(lit.) |
| Boiling Point: | 46.5 °C at 760 mmHg |
| Flash Point: | 1 °F |
| Solubility: | Soluble in water. |
| Appearance: | colourless liquid |
| Hazard Symbols: |
 F, Xi
|
| Risk Codes: | 11-36-66-67 |
| Safety: | 9-16-26-33-23 |
| PSA: | 17.07000 |
| LogP: | 0.59530 |
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Specification
The 2-Propanone-1,1,1,3,3,3-d6(9CI), with the CAS registry number 666-52-4, is also known as Acetone-d6. It belongs to the product categories of Deuterated Compounds for NMR; NMR Spectrometry; Analytical Chemistry. Its EINECS number is 211-563-9. This chemical's molecular formula is C3D6O and molecular weight is 64.12. Its systematic name is called (~2~H_6_)propan-2-one. This chemical is colourless liquid.
Physical properties of 2-Propanone-1,1,1,3,3,3-d6(9CI): (1)ACD/LogP: -0.16; (2)ACD/LogD (pH 5.5): -0.16; (3)ACD/LogD (pH 7.4): -0.16; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 19.56; (7)ACD/KOC (pH 7.4): 19.56; (8)#H bond acceptors: 1; (9)Index of Refraction: 1.345; (10)Molar Refractivity: 15.97 cm3; (11)Molar Volume: 75.1 cm3; (12)Surface Tension: 18.8 dyne/cm; (13)Density: 0.852 g/cm3; (14)Enthalpy of Vaporization: 29.1 kJ/mol; (15)Boiling Point: 46.5 °C at 760 mmHg; (16)Vapour Pressure: 348 mmHg at 25°C.
Uses of 2-Propanone-1,1,1,3,3,3-d6(9CI): it can be used to produce Perdeuterio-aceton-cyanhydrin at temperature of 15 - 20 °C. This reaction will need reagent aq. H2SO4 with reaction time of 20 min. The yield is about 70%.
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When you are using this chemical, please be cautious about it as the following:
This chemical may catch fire in contact with air and only need brief contact with an ignition source which has a very low flash point or evolve highly flammable gases in contact with water. Besides, it may cause inflammation to the skin or other mucous membranes. It is highly flammable. In addition, it is irritating to eyes. You should keep its container in a well-ventilated place. What's more, you must keep it away from sources of ignition - No smoking. Whenever you will contact it, please wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)SMILES: [2H]C([2H])([2H])C(=O)C([2H])([2H])[2H]
(2)InChI: InChI=1/C3H6O/c1-3(2)4/h1-2H3/i1D3,2D3
(3)InChIKey: CSCPPACGZOOCGX-WFGJKAKNES