3-ALLYLOXYPROPIONIC ACID

The CAS registry number of Propanoic acid,3-(2-propen-1-yloxy)- is 22577-15-7. This chemical is also named as 3-(Allyloxy)propanoic acid. In addition, its molecular formula is C₆H₁₀O₃ and molecular weight is 130.14. Its systematic name is called 3-(prop-2-en-1-yloxy)propanoic acid.

Physical properties about Propanoic acid,3-(2-propen-1-yloxy)- are: (1)ACD/LogP: 0.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.55; (4)ACD/LogD (pH 7.4): -2.34; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.53; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.444; (13)Molar Refractivity: 32.88 cm³; (14)Molar Volume: 123.6 cm³; (15)Surface Tension: 35.2 dyne/cm; (16)Density: 1.052 g/cm³; (17)Flash Point: 91.7 °C; (18)Enthalpy of Vaporization: 50.9 kJ/mol; (19)Boiling Point: 225.5 °C at 760 mmHg; (20)Vapour Pressure: 0.0314 mmHg at 25°C.

Preparation: this chemical can be prepared by 3-allyloxy-propionitrile. This reaction will need reagents Na₂O₂, 30percent aq. H₂O₂ and solvent methanol. The reaction time is 46 hours. The yield is about 63 %.

Uses of Propanoic acid,3-(2-propen-1-yloxy)-: it can be used to produce 3-iodomethyl-[1,4]dioxepan-5-one at temperature of 20 °C. It will need reagent bis(sym-collidine)iodine(I) perchlorate and solvent CH₂Cl₂ with reaction time of 1.5 hours. The yield is about 25 %.

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

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCOC\C=C
(2)InChI: InChI=1/C6H10O3/c1-2-4-9-5-3-6(7)8/h2H,1,3-5H2,(H,7,8)
(3)InChIKey: LBJZZFXUVYHXPH-UHFFFAOYAD