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6137-12-8

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Basic Information
CAS No.: 6137-12-8
Name: 4-ETHYL-3-HEXANONE
Article Data: 13
Molecular Structure:
Molecular Structure of 6137-12-8 (4-ETHYL-3-HEXANONE)
Formula: C8H16O
Molecular Weight: 128.214
Synonyms: 4-Ethyl-3-hexanone;
EINECS: 228-115-3
Density: 0.811 g/cm3
Boiling Point: 159.9 °C at 760 mmHg
Flash Point: 44.6 °C
PSA: 17.07000
LogP: 2.40170
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Specification

The 3-Hexanone, 4-ethyl-, with the CAS registry number of 6137-12-8, is also known as 4-Ethyl-3-hexanone. This chemical's molecular formula is C8H16O and molecular weight is 128.21. What's more, its IUPAC name is 4-Ethylhexan-3-one.

Physical properties about the 3-Hexanone, 4-ethyl- are: (1)ACD/LogP: 2.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.32; (4)ACD/LogD (pH 7.4): 2.32; (5)ACD/BCF (pH 5.5): 33.87; (6)ACD/BCF (pH 7.4): 33.87; (7)ACD/KOC (pH 5.5): 433.13; (8)ACD/KOC (pH 7.4): 433.13; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.409; (14)Molar Refractivity: 39.1 cm3; (15)Molar Volume: 158 cm3; (16)Surface Tension: 24.8 dyne/cm; (17)Density: 0.811 g/cm3; (18)Flash Point: 44.6 °C; (19)Enthalpy of Vaporization: 39.65 kJ/mol; (20)Boiling Point: 159.9 °C at 760 mmHg; (21)Vapour Pressure: 2.44 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(CC)C(CC)CC
(2) InChI: InChI=1/C8H16O/c1-4-7(5-2)8(9)6-3/h7H,4-6H2,1-3H3
(3) InChIKey: CUMYWGHHTRDNAO-UHFFFAOYAX