Octanoic acid,2-methyl- (3004-93-1)

The 2-Methyloctanoic acid, with the CAS registry number 3004-93-1 and EINECS registry number 221-104-4, is also called Alpha-Methylcaprylic acid. The molecular formula of the chemical is C₉H₁₈O₂.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.49; (4)ACD/LogD (pH 7.4): 0.7; (5)ACD/BCF (pH 5.5): 30.03; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 241.27; (8)ACD/KOC (pH 7.4): 3.91; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.439; (14)Molar Refractivity: 45.26 cm³; (15)Molar Volume: 172 cm³; (16)Polarizability: 17.94×10^-24cm³; (17)Surface Tension: 32 dyne/cm; (18)Density: 0.919 g/cm³; (19)Flash Point: 129.7 °C; (20)Enthalpy of Vaporization: 54.04 kJ/mol; (21)Boiling Point: 253.4 °C at 760 mmHg; (22)Vapour Pressure: 0.0057 mmHg at 25°C.

Preparation of 2-Methyloctanoic acid: This chemical can be prepared by (E)-1-(Diethoxyphosphoryl)-N,N,2-trimethyl-1-octen-1-amin. The reaction will need reagent 48% HBr, and the reaction time is 11.5 hours with heating, and the yield  is about 60%. 

Uses of 2-Methyloctanoic acid: It can react with ethanol to produce 2-methyl-octanoic acid ethyl ester. This reaction will need reagent H₂SO₄, and the reaction time is 40 hour with heating, and the yield  is about 77%.    

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)C(CCCCCC)C
(2)InChI: InChI=1/C9H18O2/c1-3-4-5-6-7-8(2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
(3)InChIKey: YSEQNZOXHCKLOG-UHFFFAOYAG