METHYL 2-HEXYNOATE

The 2-Hexynoicacid, methyl ester is an organic compound with the formula C₇H₁₀O₂. The IUPAC name of this chemical is Methyl hex-2-ynoate. With the CAS registry number 18937-79-6, it is also named as 2-Hexynoic acid methyl ester. The product's categories are C6 to C7; Carbonyl Compounds; Esters. Besides, it is clear colorless to yellow liquid, which should be stored in a sealed, dry, well-ventilated, lightproof place.

Physical properties about 2-Hexynoicacid, methyl ester are: (1)ACD/LogP: 2.50; (2)ACD/LogD (pH 5.5): 2.5; (3)ACD/LogD (pH 7.4): 2.5; (4)ACD/BCF (pH 5.5): 46.61; (5)ACD/BCF (pH 7.4): 46.61; (6)ACD/KOC (pH 5.5): 544.36; (7)ACD/KOC (pH 7.4): 544.36; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 26.3 Å²; (11)Index of Refraction: 1.436; (12)Molar Refractivity: 34.25 cm³; (13)Molar Volume: 130.8 cm³; (14)Polarizability: 13.58×10^-24 cm³; (15)Surface Tension: 32.9 dyne/cm; (16)Density: 0.963 g/cm³; (17)Flash Point: 65.4 °C; (18)Enthalpy of Vaporization: 42.06 kJ/mol; (19)Boiling Point: 184.4 °C at 760 mmHg; (20)Vapour Pressure: 0.734 mmHg at 25 °C.

Preparation: this chemical can be prepared by Carbonochloridic acid methyl ester. This reaction will need reagent BuLi and solvent tetrahydrofuran. The reaction time is 4 hours with reaction temperature of -78 °C. The yield is about 83%.

Uses of 2-Hexynoicacid, methyl ester: it can be used to produce Hexa-2,4-dienoic acid methyl ester at temperature of 110 °C. It will need reagent n-Bu₃P, catalyst IrH₅(i-Pr₃P)₂ and solvent toluene with reaction time of 24 hours. The yield is about 85%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-4H2,1-2H3
(2)InChIKey: DHZPZBFOJDXEHS-UHFFFAOYAA
(3)Std. InChI: InChI=1S/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-4H2,1-2H3
(4)Std. InChIKey: DHZPZBFOJDXEHS-UHFFFAOYSA-N