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CAS No.: | 4468-52-4 |
---|---|
Name: | acetone |
Article Data: | 12 |
Molecular Structure: | |
Formula: | C3H5DO |
Molecular Weight: | 59.0721 |
Synonyms: | Acetone-d(6CI,7CI,8CI);Monodeuterioacetone; |
Density: | 0.786 g/cm3 |
Boiling Point: | 46.5 °C at 760 mmHg |
PSA: | 17.07000 |
LogP: | 0.59530 |
Conditions | Yield |
---|---|
at 27℃; under 7 Torr; in der Dampfphase durch gefiltertes Licht (lambda: 313nm).Photolysis; | |
at 27℃; under 7 Torr; in der Dampfphase durch ungefiltertes Licht einer Quecksilber-Mitteldruck-Lampe.Photolysis; |
acetone
A
(2-2H)propan-2-(2H)ol
B
acetone-d1
C
acetone-d2
D
acetone-d3
Conditions | Yield |
---|---|
With deuterium; palladium on activated charcoal at -0.1 - 149.9℃; Product distribution; various catalysts, other ketones; |
Conditions | Yield |
---|---|
With nickel-chromium-iron |
Conditions | Yield |
---|---|
With nickel-chromium-iron Pyrolysis; |
The 2-Propanone-1-d (9CI), with the CAS registry number of 4468-52-4, is also known as Monodeuterioacetone. This chemical's molecular formula is C3H5DO and molecular weight is 59.0853. What's more, its IUPAC name is 1-Deuteriopropan-2-one.
Physical properties about 2-Propanone-1-d (9CI) are: (1)ACD/LogP: -0.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.16; (4)ACD/LogD (pH 7.4): -0.16; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 19.56; (8)ACD/KOC (pH 7.4): 19.56; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.345; (14)Molar Refractivity: 15.97 cm3; (15)Molar Volume: 75.1 cm3; (16)Surface Tension: 18.8 dyne/cm; (17)Density: 0.786 g/cm3; (18)Enthalpy of Vaporization: 29.1 kJ/mol; (19)Boiling Point: 46.5 °C at 760 mmHg; (20)Vapour Pressure: 348 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: [2H]CC(=O)C
(2) InChI: InChI=1/C3H6O/c1-3(2)4/h1-2H3/i1D
(3) InChIKey: CSCPPACGZOOCGX-MICDWDOJEG