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Ethanone, 1-(cyclopropyl-2,2,3,3-d4)-

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Name

Ethanone, 1-(cyclopropyl-2,2,3,3-d4)-

EINECS N/A
CAS No. 350818-63-2 Density 1.043 g/cm3
PSA 17.07000 LogP 0.98540
Solubility N/A Melting Point N/A
Formula C5H4D4O Boiling Point 114.195 °C at 760 mmHg
Molecular Weight 88.14 Flash Point 21.111 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 350818-63-2 (CYCLOPROPYL-2,2,3,3-D4 METHYL KETONE) Hazard Symbols N/A
Synonyms

Ethanone,1-(cyclopropyl-2,2,3,3-d4)- (9CI);1-[(2,2,3,3-2H4)Cyclopropyl]ethanone;Cyclopropyl-2,2,3,3-d4 methyl ketone;

 

Ethanone, 1-(cyclopropyl-2,2,3,3-d4)- Specification

The Ethanone, 1-(cyclopropyl-2,2,3,3-d4)-, with the CAS registry number 350818-63-2, is also known as Cyclopropyl-2,2,3,3-d4 methyl ketone. This chemical's molecular formula is C5H4D4O and molecular weight is 88.14. What's more, its systematic name is 1-[(2,2,3,3-2H4)Cyclopropyl]ethanone.

Physical properties of Ethanone, 1-(cyclopropyl-2,2,3,3-d4)- are: (1)ACD/LogP: 0.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.349; (4)ACD/LogD (pH 7.4): 0.349; (5)ACD/BCF (pH 5.5): 1.085; (6)ACD/BCF (pH 7.4): 1.085; (7)ACD/KOC (pH 5.5): 36.89; (8)ACD/KOC (pH 7.4): 36.89; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.458; (14)Molar Refractivity: 23.04 cm3; (15)Molar Volume: 84.49 cm3; (16)Polarizability: 9.134×10-24cm3; (17)Surface Tension: 33.812 dyne/cm; (18)Density: 1.043 g/cm3; (19)Flash Point: 21.111 °C; (20)Enthalpy of Vaporization: 34.07 kJ/mol; (21)Boiling Point: 114.195 °C at 760 mmHg; (22)Vapour Pressure: 20.121 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [2H]C1(C(C1([2H])[2H])C(=O)C)[2H]
(2)InChI: InChI=1S/C5H8O/c1-4(6)5-2-3-5/h5H,2-3H2,1H3/i2D2,3D2
(3)InChIKey: HVCFCNAITDHQFX-RRVWJQJTSA-N

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