4-BUTOXYPHENYLACETIC ACID METHYL ESTER

The CAS register number of Methyl 4-butoxyphenylacetate is 29056-06-2. It also can be called as (4-Butoxyphenyl)acetic acid methylester and the systematic name about this chemical is methyl (4-butoxyphenyl)acetate. The molecular formula about this chemical is C₁₃H₁₈O₃ and the molecular weight is 222.28. It belongs to the following product categorie which include Aromatic Esters.

Physical properties about Methyl 4-butoxyphenylacetate are: (1)ACD/LogP: 3.48; (2)ACD/LogD (pH 5.5): 3.48; (3)ACD/LogD (pH 7.4): 3.48; (4)ACD/BCF (pH 5.5): 257.8; (5)ACD/BCF (pH 7.4): 257.8; (6)ACD/KOC (pH 5.5): 1851.84; (7)ACD/KOC (pH 7.4): 1851.84; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 7; (10)Polar Surface Area: 35.53 Å²; (11)Index of Refraction: 1.493; (12)Molar Refractivity: 62.78 cm³; (13)Molar Volume: 215.7 cm³; (14)Polarizability: 24.89x10^-24cm³; (15)Surface Tension: 34.8 dyne/cm; (16)Density: 1.03 g/cm³; (17)Flash Point: 124.7 °C; (18)Enthalpy of Vaporization: 54.64 kJ/mol; (19)Boiling Point: 305.9 °C at 760 mmHg; (20)Vapour Pressure: 0.000798 mmHg at 25 °C

Preparation: this chemical can be prepared by (4-hydroxy-phenyl)-acetic acid methyl ester and 1-bromo-butane. This reaction will need reagent of potassium tert-butoxide and solvent of dimethylsulfoxide. The reaction time is 30 min. The yield is about 68%.

Uses of Methyl 4-butoxyphenylacetate: it can be used to produce 2-(4-butoxyphenyl)acetamide. This reaction will need reagent of NH₃, NaOMe. The reaction time is 2 hours. The yield is about 60%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)Cc1ccc(OCCCC)cc1
(2)InChI: InChI=1/C13H18O3/c1-3-4-9-16-12-7-5-11(6-8-12)10-13(14)15-2/h5-8H,3-4,9-10H2,1-2H3
(3)InChIKey: IEPLOMKGNGXJAW-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C13H18O3/c1-3-4-9-16-12-7-5-11(6-8-12)10-13(14)15-2/h5-8H,3-4,9-10H2,1-2H3
(5)Std. InChIKey: IEPLOMKGNGXJAW-UHFFFAOYSA-N