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16386-35-9

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Basic Information
CAS No.: 16386-35-9
Name: n-piperonylacetoacetamide
Molecular Structure:
Molecular Structure of 16386-35-9 (n-piperonylacetoacetamide)
Formula: C12H13NO4
Molecular Weight: 235.24
Synonyms: Acetoacetamide,N-piperonyl- (8CI);1-[(Acetoacetamido)methyl]-3,4-methylenedioxybenzene;NSC96630;
Density: 1.264 g/cm3
Boiling Point: 468 °C at 760 mmHg
Flash Point: 236.9 °C
PSA: 64.63000
LogP: 1.40150
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Specification

The Butanamide,N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-, with the CAS registry number 16386-35-9, is also known as N-(2H-1,3-Benzodioxol-5-ylmethyl)-3-oxobutanamide and N-Piperonylacetoacetamide. This chemical's molecular formula is C12H13NO4 and molecular weight is 235.2359. What's more, both its IUPAC name and systematic name are the same which is called N-(1,3-Benzodioxol-5-ylmethyl)-3-oxobutanamide.

Physical properties about Butanamide,N-(1,3-benzodioxol-5-ylmethyl)-3-oxo- are: (1)ACD/LogP: 0.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.47; (4)ACD/LogD (pH 7.4): 0.46; (5)ACD/BCF (pH 5.5): 1.33; (6)ACD/BCF (pH 7.4): 1.33; (7)ACD/KOC (pH 5.5): 42.67; (8)ACD/KOC (pH 7.4): 42.58; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.552; (14)Molar Refractivity: 59.51 cm3; (15)Molar Volume: 186 cm3; (16)Polarizability: 23.59×10-24 cm3; (17)Surface Tension: 50.8 dyne/cm; (18)Density: 1.264 g/cm3; (19)Flash Point: 236.9 °C; (20)Enthalpy of Vaporization: 73.01 kJ/mol; (21)Boiling Point: 468 °C at 760 mmHg; (22)Vapour Pressure: 6.19E-09 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(C)CC(=O)NCc1ccc2OCOc2c1
(2) InChI: InChI=1/C12H13NO4/c1-8(14)4-12(15)13-6-9-2-3-10-11(5-9)17-7-16-10/h2-3,5H,4,6-7H2,1H3,(H,13,15)
(3) InChIKey: WNOBCCBHRGNWFB-UHFFFAOYAV