METHYL 2-BUTYNOATE

The 2-Butynoic acid, methylester, with the CAS registry number 23326-27-4, is also known as Tetrolic acid methyl ester. It belongs to the product categories of Acetylenes; Acetylenic Carboxylic Acids & Their Derivatives. This chemical's molecular formula is C₅H₆O₂ and molecular weight is 98.09994. Its IUPAC name is called methyl but-2-ynoate. This chemical is clear colorless to yellowish liquid. When you are using this chemical, please be cautious about it. It is flammable. You should keep it away from sources of ignition - No smoking.

Physical properties of 2-Butynoic acid, methylester: (1)ACD/LogP: 1.44; (2)ACD/LogD (pH 5.5): 1.44; (3)ACD/LogD (pH 7.4): 1.44; (4)ACD/BCF (pH 5.5): 7.26; (5)ACD/BCF (pH 7.4): 7.26; (6)ACD/KOC (pH 5.5): 143.81; (7)ACD/KOC (pH 7.4): 143.81; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.424; (11)Molar Refractivity: 24.99 cm³; (12)Molar Volume: 97.8 cm³; (13)Surface Tension: 32.6 dyne/cm; (14)Density: 1.002 g/cm³; (15)Flash Point: 45 °C; (16)Enthalpy of Vaporization: 37.81 kJ/mol; (17)Boiling Point: 140.9 °C at 760 mmHg; (18)Vapour Pressure: 6 mmHg at 25°C.

Preparation: this chemical can be prepared by 5-methyl-1,2-dihydro-pyrazol-3-one and methanol. This reaction will need reagent PhI(OAc)₂. The reaction time is 1 hour with reaction temperature of - 23 °C. The yield is about 60%.

Uses of 2-Butynoic acid, methylester: it can be used to produce 2,5-dimethyl-3-phenyl-2,3-dihydro-isoxazole-4-carboxylic acid methyl ester. The yield is about 75%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC#CC(=O)OC
(2)InChI: InChI=1S/C5H6O2/c1-3-4-5(6)7-2/h1-2H3
(3)InChIKey: UJQCANQILFWSDJ-UHFFFAOYSA-N