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476646-93-2

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Basic Information
CAS No.: 476646-93-2
Name: 2-Acetylbutyrolactone-3,3,4,4-d4
Molecular Structure:
Molecular Structure of 476646-93-2 (2-Acetylbutyrolactone-3,3,4,4-d4)
Formula: C6H4D4O3
Molecular Weight: 132.15
Synonyms: 3-Acetyl-4,4,5,5-tetradeutero-2-(3H)-furanone;3-Acetyl-4,4,5,5-tetradeuterio-tetrahydrofuran-2-one;
Density: 1.229 g/cm3
Boiling Point: 253.078 °C at 760 mmHg
Flash Point: 128.244 °C
Appearance: Colourless oil
PSA: 43.37000
LogP: 0.13850
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Specification

The 2-Acetylbutyrolactone-3,3,4,4-d4 with CAS registry number of 476646-93-2 is also known as 2-Acetylbutyrolactone-3,3,4,4-d4. The systematic name is 3-Acetyl-4,4,5,5-tetradeuterio-tetrahydrofuran-2-one. It belongs to product categories of Isotope Labeled Compounds. In addition, the formula is C6H4D4O3 and the molecular weight is 132.15. This chemical is a colourless oil.

Physical properties about 2-Acetylbutyrolactone-3,3,4,4-d4 are: (1)ACD/BCF (pH 5.5): 1; (2)ACD/BCF (pH 7.4): 1; (3)ACD/KOC (pH 5.5): 5.19; (4)ACD/KOC (pH 7.4): 5.19; (5)#H bond acceptors: 3; (6)#Freely Rotating Bonds: 1; (7)Index of Refraction: 1.459; (8)Molar Refractivity: 29.388 cm3; (9)Molar Volume: 107.507 cm3; (10)Surface Tension: 39.387 dyne/cm; (11)Density: 1.229 g/cm3; (12)Flash Point: 128.244 °C; (13)Enthalpy of Vaporization: 49.045 kJ/mol; (14)Boiling Point: 253.078 °C at 760 mmHg; (15)Vapour Pressure: 0.019 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES: [2H]C1(C(C(=O)OC1([2H])[2H])C(=O)C)[2H]
2. InChI: InChI=1/C6H8O3/c1-4(7)5-2-3-9-6(5)8/h5H,2-3H2,1H3/i2D2,3D2
3. InChIKey: OMQHDIHZSDEIFH-RRVWJQJTEO
4. Std. InChI: InChI=1S/C6H8O3/c1-4(7)5-2-3-9-6(5)8/h5H,2-3H2,1H3/i2D2,3D2
5. Std. InChIKey: OMQHDIHZSDEIFH-RRVWJQJTSA-N