CAS No.167394-39-0,N-Ethyl-1-(3,4-methylenedioxyphenyl)-2-butanamine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	167394-39-0
Name:	N-Ethyl-1-(3,4-methylenedioxyphenyl)-2-butanamine

Formula:	C₁₃H₁₉NO₂
Molecular Weight:	221.30
Synonyms:	1-(1,3-benzodioxol-5-yl)-N-ethylbutan-2-amine;
Density:	1.061 g/cm³
Melting Point:	176-177 °C
Boiling Point:	315.841 °C at 760 mmHg
Flash Point:	130.851 °C
PSA:	30.49000
LogP:	2.73680

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Specification

This chemical is called N-Ethyl-1-(3,4-methylenedioxyphenyl)-2-butanamine, and its systematic name is 1-(1,3-benzodioxol-5-yl)-N-ethylbutan-2-amine. With the molecular formula of C₁₃H₁₉NO₂, its molecular weight is 221.30. The CAS registry number of this chemical is 167394-39-0.

Other characteristics of the N-Ethyl-1-(3,4-methylenedioxyphenyl)-2-butanamine can be summarised as followings: (1)ACD/LogP: 3.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 30.49 Å²; (13)Index of Refraction: 1.526; (14)Molar Refractivity: 64.048 cm³; (15)Molar Volume: 208.648 cm³; (16)Polarizability: 25.391×10^-24cm³; (17)Surface Tension: 39.693 dyne/cm; (18)Density: 1.061 g/cm³; (19)Flash Point: 130.851 °C; (20)Enthalpy of Vaporization: 55.712 kJ/mol; (21)Boiling Point: 315.841 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O1c2ccc(cc2OC1)CC(NCC)CC
(2)InChI: InChI=1/C13H19NO2/c1-3-11(14-4-2)7-10-5-6-12-13(8-10)16-9-15-12/h5-6,8,11,14H,3-4,7,9H2,1-2H3
(3)InChIKey: IYZPKSQJPVUWRO-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C13H19NO2/c1-3-11(14-4-2)7-10-5-6-12-13(8-10)16-9-15-12/h5-6,8,11,14H,3-4,7,9H2,1-2H3
(5)Std. InChIKey: IYZPKSQJPVUWRO-UHFFFAOYSA-N