Carbamic acid,N-butyl-, 2-propyn-1-yl ester (76114-73-3)

The Propargyl butylcarbamate, with CAS registry number 76114-73-3, belongs to the following product category: Pharmaceutical Intermediates. It has the systematic name of prop-2-yn-1-yl butylcarbamate. And its IUPAC name is prop-2-ynyl N-butylcarbamate. What's more, its classification code is TSCA Flag P [A commenced PMN (Premanufacture Notice) substance].

Physical properties of Propargyl butylcarbamate: (1)ACD/LogP: 1.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.86; (4)ACD/LogD (pH 7.4): 1.86; (5)ACD/BCF (pH 5.5): 15.35; (6)ACD/BCF (pH 7.4): 15.35; (7)ACD/KOC (pH 5.5): 245.82; (8)ACD/KOC (pH 7.4): 245.82; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 29.54 Å²; (13)Index of Refraction: 1.452; (14)Molar Refractivity: 42.3 cm³; (15)Molar Volume: 156.6 cm³; (16)Polarizability: 16.77×10^-24cm³; (17)Surface Tension: 35.4 dyne/cm; (18)Enthalpy of Vaporization: 47.02 kJ/mol; (19)Vapour Pressure: 0.0558 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC#C)NCCCC
(2)InChI: InChI=1/C8H13NO2/c1-3-5-6-9-8(10)11-7-4-2/h2H,3,5-7H2,1H3,(H,9,10)
(3)InChIKey: JTDBXHIIVZZXDH-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C8H13NO2/c1-3-5-6-9-8(10)11-7-4-2/h2H,3,5-7H2,1H3,(H,9,10)
(5)Std. InChIKey: JTDBXHIIVZZXDH-UHFFFAOYSA-N