ETHYL 2-HEXYNOATE

The 2-Hexynoicacid, ethyl ester is an organic compound with the formula C₈H₁₂O₂. The IUPAC name of this chemical is Ethyl hex-2-ynoate. With the CAS registry number 16205-90-6, it is also named as Ethyl 2-hexynoate. Besides, it is clear pale yellow liquid, which should be stored in a sealed, cool, dry place.

Physical properties about 2-Hexynoicacid, ethyl ester are: (1)ACD/LogP: 3.03; (2)ACD/LogD (pH 5.5): 3.03; (3)ACD/LogD (pH 7.4): 3.03; (4)ACD/BCF (pH 5.5): 118.11; (5)ACD/BCF (pH 7.4): 118.11; (6)ACD/KOC (pH 5.5): 1059.11; (7)ACD/KOC (pH 7.4): 1059.11; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 26.3 Å²; (11)Index of Refraction: 1.44; (12)Molar Refractivity: 38.89 cm³; (13)Molar Volume: 147.3 cm³; (14)Polarizability: 15.41×10^-24 cm³; (15)Surface Tension: 33 dyne/cm; (16)Density: 0.951 g/cm³; (17)Flash Point: 76.9 °C; (18)Enthalpy of Vaporization: 44.13 kJ/mol; (19)Boiling Point: 205.1 °C at 760 mmHg; (20)Vapour Pressure: 0.255 mmHg at 25 °C.

Uses of 2-Hexynoicacid, ethyl ester: it can be used to produce hexa-2t,4t-dienoic acid ethyl ester at temperature of 110 °C. It will need reagent n-Bu₃P, catalyst RuH₂(Ph₃P)₄ and solvent toluene with reaction time of 30 hours. The yield is about 88%.

When you are using this chemical, please be cautious about it as the following:
When you are using it, avoid contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3-5H2,1-2H3
(2)InChIKey: ZFMNCZDBAHELNX-UHFFFAOYAN
(3)Std. InChI: InChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3-5H2,1-2H3
(4)Std. InChIKey: ZFMNCZDBAHELNX-UHFFFAOYSA-N