CAS No.29509-06-6,4-METHYL-3-OXOPENTANENITRILE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	29509-06-6
Name:	4-METHYL-3-OXOPENTANENITRILE

Formula:	C₆H₉NO
Molecular Weight:	111.144
Synonyms:	Valeronitrile,4-methyl-3-oxo- (6CI,8CI);3-Oxo-4-methylpentanenitrile;4-Methyl-3-oxopentanenitrile;Isobutyrylacetonitrile;Isopropyl cyanomethylketone;
Density:	0.938 g/cm³
Melting Point:	62-65 °C
Boiling Point:	160.054 °C at 760 mmHg
Flash Point:	50.599 °C
PSA:	40.86000
LogP:	1.12518

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Specification

The Pentanenitrile,4-methyl-3-oxo-, with the CAS registry number 29509-06-6, is also known as 4-Methyl-3-oxo-pentanenitrile. This chemical's molecular formula is C₆H₉NO and molecular weight is 111.14. Its systematic name is called 4-methyl-3-oxopentanenitrile.

Physical properties of Pentanenitrile,4-methyl-3-oxo-: (1)ACD/LogP: 0.40; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 31; (5)ACD/KOC (pH 7.4): 30; (6)#H bond acceptors: 2; (7)#Freely Rotating Bonds: 2; (8)Index of Refraction: 1.416; (9)Molar Refractivity: 29.748 cm³; (10)Molar Volume: 118.456 cm³; (11)Surface Tension: 31.941 dyne/cm; (12)Density: 0.938 g/cm³; (13)Flash Point: 50.599 °C; (14)Enthalpy of Vaporization: 39.667 kJ/mol; (15)Boiling Point: 160.054 °C at 760 mmHg; (16)Vapour Pressure: 2.43 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#CCC(=O)C(C)C
(2)InChI: InChI=1/C6H9NO/c1-5(2)6(8)3-4-7/h5H,3H2,1-2H3
(3)InChIKey: VKZGTORDNRVMIN-UHFFFAOYAK