Basic information
- Name:
2-Propanone-1-d (9CI)
- CAS No.:
4468-52-4
- Molecular Structure:
- Formula:
- C3H5DO
- Molecular Weight:
- 59.0853
- Synonyms:
- Acetone-d(6CI,7CI,8CI);Monodeuterioacetone;
- Density:
- 0.786 g/cm3
- Boiling Point:
- 46.5 °C at 760 mmHg
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Specification
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
