METHYL 2-PENTENOATE

The 2-Pentenoic acid, 2-methyl-, ethyl ester, with the CAS registry number of 58625-96-0, is also known as Ethyl 2-methylpent-2-en-1-oate. Its EINECS registry number is 261-367-2. This chemical's molecular formula is C₈H₁₄O₂ and molecular weight is 142.1956. What's more, its IUPAC name is Ethyl (E)-2-methylpent-2-enoate. This chemical's classification code is TSCA Flag P [A commenced PMN (Premanufacture Notice) substance].

Physical properties about 2-Pentenoic acid, 2-methyl-, ethyl ester are: (1)ACD/LogP: 2.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.93; (4)ACD/LogD (pH 7.4): 2.93; (5)#H bond acceptors: 2; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 4; (8)Polar Surface Area: 26.3 Å²; (9)Index of Refraction: 1.431; (10)Molar Refractivity: 40.78 cm³; (11)Molar Volume: 157.4 cm³; (12)Surface Tension: 26.8 dyne/cm; (13)Density: 0.902 g/cm³; (14)Flash Point: 59.6 °C; (15)Enthalpy of Vaporization: 40.79 kJ/mol; (16)Boiling Point: 171.6 °C at 760 mmHg; (17)Vapour Pressure: 1.39 mmHg at 25 °C.

Preparation: this chemical is prepared by reaction of Propionaldehyde with 2-(triphenyl-λ5-phosphanylidene)-propionic acid ethyl ester at ambient temperature. The reaction needs solvent CH₂Cl₂. The reaction time is 50 hours. The yield is about 73 %.

Uses: it is used to produce other chemicals. For example, it is used to produce 2-Methyl-pent-2t-enoic acid by heating. The reaction needs reagent NaOH and solvent Methanol. The reaction time is 1.5 hours. The yield is about 85.2 %.

You can still convert the following datas into molecular structure:
(1) SMILES: CCC=C(C)C(=O)OCC
(2) InChI: InChI=1/C8H14O2/c1-4-6-7(3)8(9)10-5-2/h6H,4-5H2,1-3H3
(3) InChIKey: HYQYCHQAUPHFKX-UHFFFAOYAV