ETHYL 4-PENTENOATE

The 4-Pentenoic acid, ethyl ester, with the CAS registry number 1968-40-7, is also known as Ethyl 4-pentenoate. Its EINECS number is 217-818-0. This chemical's molecular formula is C₇H₁₂O₂ and molecular weight is 128.17. What's more, its systematic name is ethyl pent-4-enoate. It should be sealed and stored in a cool, ventilated and dry place. What's more, it should be ensured that the workshop is well ventilated or equipped with exhaust devices. It is flammable, so you should keep it away from sources of ignition - No smoking.

Physical properties of 4-Pentenoic acid, ethyl ester are: (1)ACD/LogP: 1.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.98; (4)ACD/BCF (pH 5.5): 18.99; (5)ACD/KOC (pH 5.5): 286.27; (6)#H bond acceptors: 2; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 5; (9)Polar Surface Area: 26.3 Å²; (10)Index of Refraction: 1.418; (11)Molar Refractivity: 35.97 cm³; (12)Molar Volume: 142.6 cm³; (13)Polarizability: 14.26×10^-24cm³; (14)Surface Tension: 26.7 dyne/cm; (15)Density: 0.898 g/cm³; (16)Flash Point: 33.7 °C; (17)Enthalpy of Vaporization: 36.08 kJ/mol; (18)Boiling Point: 122.8 °C at 760 mmHg; (19)Vapour Pressure: 13.7 mmHg at 25°C.

Preparation of 4-Pentenoic acid, ethyl ester: this chemical can be prepared by 2-acetyl-pent-4-enoic acid ethyl ester by heating. This reaction will need reagent 1,2-diaminobenzene with the reaction time of 4 hours. The yield is about 66%.

Uses of 4-Pentenoic acid, ethyl ester: it can be used to produce 5-iodomethyl-dihydro-furan-2-one by heating. It will need reagent I₂ and solvent CCl₄ with the reaction time of 24 hours. The yield is about 83%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC(=O)CCC=C
(2)InChI: InChI=1S/C7H12O2/c1-3-5-6-7(8)9-4-2/h3H,1,4-6H2,2H3
(3)InChIKey: PTVSRINJXWDIKP-UHFFFAOYSA-N