CAS No.50650-76-5,Piroctone Suppliers

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Basic Information

Molecular Structure:
CAS No.:	50650-76-5
Name:	Piroctone
Article Data:	9

Formula:	C₁₄H₂₃NO₂
Molecular Weight:	237.342
Synonyms:	1-Hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-2(1H)-pyridinone;Piroctone;1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2(1H)-one;
Density:	1.029
Melting Point:	108 ºC
Boiling Point:	344.1 °C at 760 mmHg
Flash Point:	161.9 °C
PSA:	42.23000
LogP:	3.00880

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Specification

The Piroctone, with the CAS registry number 50650-76-5, has the systematic name of 1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2(1H)-one. And the molecular formula of the chemical is C₁₄H₂₃NO₂.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.62; (4)ACD/LogD (pH 7.4): 2.48; (5)ACD/BCF (pH 5.5): 317.04; (6)ACD/BCF (pH 7.4): 22.94; (7)ACD/KOC (pH 5.5): 2041.02; (8)ACD/KOC (pH 7.4): 147.71; (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: 1.512; (14)Molar Refractivity: 69.3 cm³; (15)Molar Volume: 230.6 cm³; (16)Polarizability: 27.47×10^-24cm³; (17)Surface Tension: 37.7 dyne/cm; (18)Density: 1.029 g/cm³; (19)Flash Point: 161.9 °C; (20)Enthalpy of Vaporization: 68.1 kJ/mol; (21)Boiling Point: 344.1 °C at 760 mmHg; (22)Vapour Pressure: 4.31E-06 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C1/C=C(\C=C(/N1O)CC(C)CC(C)(C)C)C
(2)InChI: InChI=1/C14H23NO2/c1-10-6-12(15(17)13(16)8-10)7-11(2)9-14(3,4)5/h6,8,11,17H,7,9H2,1-5H3
(3)InChIKey: OIQJEQLSYJSNDS-UHFFFAOYAG