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38114-66-8

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Basic Information
CAS No.: 38114-66-8
Name: 3-[1-(1,3-benzodioxol-5-yl)-3-oxobutyl]-2-hydroxy-4H-chromen-4-one
Molecular Structure:
Molecular Structure of 38114-66-8 (3-[1-(1,3-benzodioxol-5-yl)-3-oxobutyl]-2-hydroxy-4H-chromen-4-one)
Formula: C20H16O6
Molecular Weight: 352.343
Synonyms: Coumarin, 3-(a-acetonylpiperonyl)-4-hydroxy-(6CI);NSC 217310;3-(1-(1,3-Benzodioxol-5-yl)-3-oxobutyl)-4-hydroxy-2H-chromen-2-one;
Density: 1.426 g/cm3
Boiling Point: 526.2 °C at 760 mmHg
Flash Point: 189.8 °C
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    2H-1-Benzopyran-2-one,3-[1-(1,3-benzodioxol-5-yl)-3-oxobutyl]-4-hydroxy- cas 38114-66-8Appearance:white crystalline powder Storage:Store in dry, dark and ventilated place Package:25KG drum Application:intermediate Transportation:by air, by sea, by e

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Specification

The 2H-1-Benzopyran-2-one,3-[1-(1,3-benzodioxol-5-yl)-3-oxobutyl]-4-hydroxy-, with the CAS registry number 38114-66-8, is also known as Coumarin, 3-(a-acetonylpiperonyl)-4-hydroxy-(6CI). This chemical's molecular formula is C20H16O6 and molecular weight is 352.34 What's more, its systematic name is 3-[1-(1,3-benzodioxol-5-yl)-3-oxobutyl]-2-hydroxy-4H-chromen-4-one.

Physical properties of 2H-1-Benzopyran-2-one,3-[1-(1,3-benzodioxol-5-yl)-3-oxobutyl]-4-hydroxy- are: (1)ACD/LogP: 3.05; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 6; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 71.06 Å2; (7)Index of Refraction: 1.654; (8)Molar Refractivity: 90.6 cm3; (9)Molar Volume: 246.9 cm3; (10)Polarizability: 35.91×10-24 cm3; (11)Surface Tension: 64.6 dyne/cm; (12)Density: 1.426 g/cm3; (13)Flash Point: 189.8 °C; (14)Enthalpy of Vaporization: 84.26 kJ/mol; (15)Boiling Point: 526.2 °C at 760 mmHg; (16)Vapour Pressure: 6.72E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C/1c4ccccc4OC(\O)=C\1C(c2ccc3OCOc3c2)CC(=O)C
(2)InChI: InChI=1/C20H16O6/c1-11(21)8-14(12-6-7-16-17(9-12)25-10-24-16)18-19(22)13-4-2-3-5-15(13)26-20(18)23/h2-7,9,14,23H,8,10H2,1H3
(3)InChIKey: UIZOBOVKLPYIEE-UHFFFAOYAM