CAS No.72544-16-2,1-Isobutyl-4-piperidone Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	72544-16-2
Name:	1-Isobutyl-4-piperidone
Article Data:	5

Formula:	C₉H₁₇NO
Molecular Weight:	155.24
Synonyms:	1-(2-Methylpropyl)-4-piperidone;1-Isobutyl-4-piperidinone;N-Isobutyl-4-piperidinone;
EINECS:	276-712-2
Density:	0.94 g/cm³
Melting Point:	28°C (estimate)
Boiling Point:	233.3 °C at 760 mmHg
Flash Point:	88.3 °C
Appearance:	colorless to yellow liquid
Safety:	24/25
PSA:	20.31000
LogP:	1.24520

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Specification

The IUPAC name of 1-Isobutyl-4-piperidone is 1-(2-methylpropyl)piperidin-4-one. With the CAS registry number 72544-16-2, it is also named as 4-Piperidinone,1-(2-methylpropyl)-. The product's categories are Intermediate of Rifabutin; API Intermediates; Building Blocks; Heterocyclic Building Blocks; Piperidones. Besides, it is colorless to yellow liquid, which should be stored in sealed containers in a cool, dry place at 2-8 º C. In addition, its molecular formula is C₉H₁₇NO and molecular weight is 155.24.

The other characteristics of 1-Isobutyl-4-piperidone can be summarized as: (1)EINECS: 276-712-2; (2)ACD/LogP: 1.06; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): -1.3; (5)ACD/LogD (pH 7.4): 0.41; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 1; (9)ACD/KOC (pH 7.4): 20.18; (10)#H bond acceptors: 2; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 2; (13)Polar Surface Area: 20.31 Å²; (14)Index of Refraction: 1.461; (15)Molar Refractivity: 45.3 cm³; (16)Molar Volume: 164.9 cm³; (17)Polarizability: 17.96×10^-24cm³; (18)Surface Tension: 31.3 dyne/cm; (19)Density: 0.94 g/cm³; (20)Flash Point: 88.3 °C; (21)Enthalpy of Vaporization: 47 kJ/mol; (22)Boiling Point: 233.3 °C at 760 mmHg; (23)Vapour Pressure: 0.0563 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C1CCN(CC(C)C)CC1
(2)InChI: InChI=1/C9H17NO/c1-8(2)7-10-5-3-9(11)4-6-10/h8H,3-7H2,1-2H3
(3)InChIKey: KMTASGXMTBUSSP-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C9H17NO/c1-8(2)7-10-5-3-9(11)4-6-10/h8H,3-7H2,1-2H3
(5)Std. InChIKey: KMTASGXMTBUSSP-UHFFFAOYSA-N