METHYL 2-METHYLOCTANOATE

The Octanoic acid,2-methyl-, methyl ester, with the CAS registry number 2177-86-8, is also known as 2-Methyloctanoicacid methyl ester. This chemical's molecular formula is C₁₀H₂₀O₂ and molecular weight is 172.26. What's more, its systematic name is Methyl 2-methyloctanoate.

Physical properties of Octanoic acid,2-methyl-, methyl ester are: (1)ACD/LogP: 3.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.71; (4)ACD/LogD (pH 7.4): 3.71; (5)ACD/BCF (pH 5.5): 390.38; (6)ACD/BCF (pH 7.4): 390.38; (7)ACD/KOC (pH 5.5): 2492.26; (8)ACD/KOC (pH 7.4): 2492.26; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.421; (14)Molar Refractivity: 50.11 cm³; (15)Molar Volume: 197.4 cm³; (16)Polarizability: 19.86×10^-24 cm³; (17)Surface Tension: 27.4 dyne/cm; (18)Density: 0.872 g/cm³; (19)Flash Point: 71.4 °C; (20)Enthalpy of Vaporization: 43.19 kJ/mol; (21)Boiling Point: 195.7 °C at 760 mmHg; (22)Vapour Pressure: 0.413 mmHg at 25°C.

Preparation: this chemical can be prepared by methanol, 2-iodo-octane and carbon monoxide at the ambient temperature. This reaction will need reagents Mn₂(CO)₁₀, K₂CO₃, Et₄NOTs and solvent tetrahydrofuran with the reaction time of 24 hours. The yield is about 76%.

Uses of Octanoic acid,2-methyl-, methyl ester: it can be used to produce 2-methyl-octan-1-ol at the temperature of 0-20 °C. It will need reagent LAH and solvent tetrahydrofuran. The yield is about 83%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)C(CCCCCC)C
(2)InChI: InChI=1/C10H20O2/c1-4-5-6-7-8-9(2)10(11)12-3/h9H,4-8H2,1-3H3
(3)InChIKey: PUTZZJOMRXPKCK-UHFFFAOYSA-N