CAS No.590-50-1,4,4-DIMETHYL-2-PENTANONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	590-50-1
Name:	4,4-DIMETHYL-2-PENTANONE
Article Data:	77

Formula:	C₇H₁₄O
Molecular Weight:	114.188
Synonyms:	4,4-Dimethyl-2-pentanone;Methyl neoamyl ketone;Methyl neopentyl ketone;NSC 944;Neopentyl methylketone;
EINECS:	209-685-2
Density:	0.808 g/cm³
Melting Point:	-64°C
Boiling Point:	128.1 °C at 760 mmHg
Flash Point:	18.9 °C
Appearance:	clear colorless to light yellow liquid
Hazard Symbols:	F
Risk Codes:	11
Safety:	16-29-33
Transport Information:	UN 1224

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Specification

This chemical is called 2-Pentanone,4,4-dimethyl-, and its systematic name is 4,4-dimethylpentan-2-one. With the molecular formula of C₇H₁₄O, its molecular weight is 114.19. The CAS registry number of this chemical is 590-50-1.

Other characteristics of the 2-Pentanone,4,4-dimethyl- can be summarised as followings: (1)ACD/LogP: 1.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.6; (4)ACD/LogD (pH 7.4): 1.6; (5)ACD/BCF (pH 5.5): 9.72; (6)ACD/BCF (pH 7.4): 9.72; (7)ACD/KOC (pH 5.5): 177.27; (8)ACD/KOC (pH 7.4): 177.27; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.403; (14)Molar Refractivity: 34.47 cm³; (15)Molar Volume: 141.2 cm³; (16)Polarizability: 13.66×10^-24cm³; (17)Surface Tension: 23.4 dyne/cm; (18)Density: 0.808 g/cm³; (19)Flash Point: 18.9 °C; (20)Enthalpy of Vaporization: 36.58 kJ/mol; (21)Boiling Point: 128.1 °C at 760 mmHg; (22)Vapour Pressure: 10.8 mmHg at 25°C.

Production method of this chemical: The 2-Pentanone,4,4-dimethyl- could be obtained by the reactants of 4-methyl-pent-3-en-2-one and methylcopper. This reaction needs the reagents of LiI, chlorotrimethylsilane, hexamethylphosphoramine, and various solvent(s). The yield is 81 %.

Uses of this chemical: The 4,4-dimethyl-pentan-2-ol could be obtained by the reactant of 2-Pentanone,4,4-dimethyl-. This reaction needs the reagents of lithium alanate, diethyl ether.

When you are using this chemical, please be cautious about it as the following: This chemical is highly flammable. Keep it away from sources of ignition. Do not empty it into drains. Take precautionary measures against static discharges.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(C)CC(C)(C)C
2.InChI: InChI=1/C7H14O/c1-6(8)5-7(2,3)4/h5H2,1-4H3
3.InChIKey: AZASWMGVGQEVCS-UHFFFAOYAK