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39087-22-4

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Basic Information
CAS No.: 39087-22-4
Name: 5-butyl-2-methyl-1,3-dioxane
Molecular Structure:
Molecular Structure of 39087-22-4 (5-butyl-2-methyl-1,3-dioxane)
Formula: C9H18O2
Molecular Weight: 158.241
Synonyms: trans-5-Butyl-2-methyl-1,3-dioxane;
Density: 0.883 g/cm3
Boiling Point: 190.2 °C at 760 mmHg
Flash Point: 65.9 °C
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Specification

The 1,3-Dioxane,5-butyl-2-methyl-, trans- is an organic compound with the formula C9H18O2. The IUPAC name of this chemical is 5-butyl-2-methyl-1,3-dioxane. With the CAS registry number 39087-22-4, it is also named as trans-2-Methyl-5-butyl-1,3-dioxane.

Physical properties about 1,3-Dioxane,5-butyl-2-methyl-, trans- are: (1)ACD/LogP: 2.14; (2)ACD/LogD (pH 5.5): 2.13; (3)ACD/LogD (pH 7.4): 2.13; (4)ACD/BCF (pH 5.5): 24.68; (5)ACD/BCF (pH 7.4): 24.68; (6)ACD/KOC (pH 5.5): 345.38; (7)ACD/KOC (pH 7.4): 345.38; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 18.46 Å2; (11)Index of Refraction: 1.416; (12)Molar Refractivity: 44.95 cm3; (13)Molar Volume: 179.1 cm3; (14)Polarizability: 17.82×10-24cm3; (15)Surface Tension: 28.1 dyne/cm; (16)Density: 0.883 g/cm3; (17)Flash Point: 65.9 °C; (18)Enthalpy of Vaporization: 40.89 kJ/mol; (19)Boiling Point: 190.2 °C at 760 mmHg; (20)Vapour Pressure: 0.759 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O1CC(CCCC)COC1C
(2)InChI: InChI=1/C9H18O2/c1-3-4-5-9-6-10-8(2)11-7-9/h8-9H,3-7H2,1-2H3
(3)InChIKey: IJCIOLXHDMCLLI-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C9H18O2/c1-3-4-5-9-6-10-8(2)11-7-9/h8-9H,3-7H2,1-2H3
(5)Std. InChIKey: IJCIOLXHDMCLLI-UHFFFAOYSA-N