5-METHYLHEPTANOIC ACID

The Heptanoicacid, 5-methyl-, with the CAS registry number 1070-68-4, is also known as 5-Methyl-oenanthsaeure. This chemical's molecular formula is C₈H₁₆O₂ and molecular weight is 144.21. What's more, its systematic name is 5-methylheptanoic acid.

Physical properties of Heptanoicacid, 5-methyl- are: (1)ACD/LogP: 2.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.93; (4)ACD/LogD (pH 7.4): 0.13; (5)ACD/BCF (pH 5.5): 11.07; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 115.82; (8)ACD/KOC (pH 7.4): 1.86; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.435; (14)Molar Refractivity: 40.63 cm³; (15)Molar Volume: 155.5 cm³; (16)Polarizability: 16.1×10^-24cm³; (17)Surface Tension: 31.8 dyne/cm; (18)Density: 0.926 g/cm³; (19)Flash Point: 116.6 °C; (20)Enthalpy of Vaporization: 51.92 kJ/mol; (21)Boiling Point: 234.6 °C at 760 mmHg; (22)Vapour Pressure: 0.0182 mmHg at 25°C.

Uses of Heptanoicacid, 5-methyl-: it can be used to produce 5-methyl-1-(4-methyl-5-phenyl-2-selenoxo-oxazolidin-3-yl)-heptan-1-one at the temperature of 0 °C. It will need reagents dicyclohexylcarbodiimide (DCC), (dimethylamino)pyridine (DMAP) and solvent CH₂Cl₂ with the reaction time of 1 hour. The yield is about 95%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCCC(CC)C
(2)Std. InChI: InChI=1S/C8H16O2/c1-3-7(2)5-4-6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
(3)Std. InChIKey: OJTHHBCWUMTZEY-UHFFFAOYSA-N