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Basic Information
CAS No.: 81715-81-3
Name: 5-Hexyl-2(3H)-furanone
Molecular Structure:
Molecular Structure of 81715-81-3 (5-Hexyl-2(3H)-furanone)
Formula: C10H16O2
Molecular Weight: 168.23
Synonyms: 2(3H)-Furanone, 5-hexyl-;3-Decen-4-olide;5-(1-Hexyl)-3H-furan-2-one;
Density: 0.983 g/cm3
Boiling Point: 304.428 °C at 760 mmHg
Flash Point: 124.276 °C
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Specification

5-Hexyl-2(3H)-furanone is an organic compound with the formula C10H16O2, and its systematic name is the same with the product name. With the CAS registry number 81715-81-3, it is also named as 2(3H)-Furanone, 5-hexyl-. In addition, the molecular weight is 168.23.

Physical properties of 5-Hexyl-2(3H)-furanone are: (1)ACD/LogP: 2.783; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.78; (4)ACD/LogD (pH 7.4): 2.78; (5)ACD/BCF (pH 5.5): 76.77; (6)ACD/BCF (pH 7.4): 76.77; (7)ACD/KOC (pH 5.5): 778.09; (8)ACD/KOC (pH 7.4): 778.09; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.468; (14)Molar Refractivity: 47.641 cm3; (15)Molar Volume: 171.142 cm3; (16)Polarizability: 18.886×10-24cm3; (17)Surface Tension: 33.06 dyne/cm; (18)Density: 0.983 g/cm3; (19)Flash Point: 124.276 °C; (20)Enthalpy of Vaporization: 54.479 kJ/mol; (21)Boiling Point: 304.428 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1C\C=C(\CCCCCC)O1
(2)Std. InChI: InChI=1S/C10H16O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h7H,2-6,8H2,1H3
(3)Std. InChIKey: IOEBTJGVQXONLC-UHFFFAOYSA-N