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3-Hexanone, 5-methyl-

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Name

3-Hexanone, 5-methyl-

EINECS 210-801-9
CAS No. 623-56-3 Density 0.806 g/cm3
PSA 17.07000 LogP 2.01160
Solubility N/A Melting Point -46.2°C (estimate)
Formula C7H14O Boiling Point 138.8 °C at 760 mmHg
Molecular Weight 114.188 Flash Point 31 °C
Transport Information 1224 Appearance N/A
Safety 16 Risk Codes 10
Molecular Structure Molecular Structure of 623-56-3 (ETHYL ISOBUTYL KETONE) Hazard Symbols N/A
Synonyms

5-Methyl-3-hexanone;2-Methyl-4-hexanone;Ethyl isobutyl ketone;Isobutyl ethyl ketone;

Article Data 47

3-Hexanone, 5-methyl- Specification

The CAS register number of 3-Hexanone, 5-methyl- is 623-56-3. It also can be called as 2-Methyl-4-hexanone and the IUPAC name about this chemical is 5-methylhexan-3-one. The molecular formula about this chemical is C7H14O and the molecular weight is 114.19. This chemical is flammable. If you want to store it, you should keep it away from sources of ignition, avoid contact with oxide and under normal temperature.

Physical properties about 3-Hexanone, 5-methyl- are: (1)ACD/LogP: 1.78; (2)ACD/LogD (pH 5.5): 1.78; (3)ACD/LogD (pH 7.4): 1.78; (4)ACD/BCF (pH 5.5): 13.36; (5)ACD/BCF (pH 7.4): 13.36; (6)ACD/KOC (pH 5.5): 222.62; (7)ACD/KOC (pH 7.4): 222.62; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 17.07 Å2; (11)Index of Refraction: 1.401; (12)Molar Refractivity: 34.46 cm3; (13)Molar Volume: 141.5 cm3; (14)Polarizability: 13.66x10-24cm3; (15)Surface Tension: 23.9 dyne/cm; (16)Density: 0.806 g/cm3; (17)Flash Point: 31 °C; (18)Enthalpy of Vaporization: 37.61 kJ/mol; (19)Boiling Point: 138.8 °C at 760 mmHg; (20)Vapour Pressure: 6.62 mmHg at 25 °C.

Preparation: this chemical can be prepared by 2-methyl-4-phenylthiohex-3-ene. This reaction will need reagent of CF3CO2H and solvent of H2O. The yield is about 48%.

3-Hexanone, 5-methyl- can be prepared by 2-methyl-4-phenylthiohex-3-ene.

Uses of 3-Hexanone, 5-methyl-: it can be used to produce 5-methyl-hexan-3-one oxime. This reaction will need reagents of hydroxylamine hydrochloride, NaOH, perfluoroenanthic acid  and solvent of H2O. The PH value of this reaction is 7 - 8. The reaction time is 3 hours with reaction temperature of 67 - 68 °C. The yield is about 71%.

3-Hexanone, 5-methyl- can be used to produce 5-methyl-hexan-3-one oxime.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(CC)CC(C)C
(2)InChI: InChI=1/C7H14O/c1-4-7(8)5-6(2)3/h6H,4-5H2,1-3H3
(3)InChIKey: DXVYLFHTJZWTRF-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C7H14O/c1-4-7(8)5-6(2)3/h6H,4-5H2,1-3H3
(5)Std. InChIKey: DXVYLFHTJZWTRF-UHFFFAOYSA-N

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