4-(3,4-DIMETHOXYPHENYL)BUTYRIC ACID

The CAS register number of Benzenebutanoic acid,3,4-dimethoxy- is 13575-74-1. It also can be called as 3,4-Dimethoxybenzenebutanoic acid and the IUPAC name about this chemical is 4-(3,4-dimethoxyphenyl)butanoic acid. The molecular formula about this chemical is C₁₂H₁₆O₄ and the molecular weight is 224.25. It belongs to the following product categories which include C₁₁ to C₁₂; Carbonyl Compounds; Carboxylic Acids and so on. This chemical may have harm to the environment, specially attention should be given to the water body. It is acute toxicity and do not use.

Physical properties about Benzenebutanoic acid,3,4-dimethoxy- are: (1)ACD/LogP: 2.16; (2)ACD/LogD (pH 5.5): 1.32; (3)ACD/BCF (pH 5.5): 3.78; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 52.34; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 6; (10)Polar Surface Area: 44.76 Å²; (11)Index of Refraction: 1.518; (12)Molar Refractivity: 59.98 cm³; (13)Molar Volume: 197.8 cm³; (14)Polarizability: 23.78x10^-24cm³; (15)Surface Tension: 40.2 dyne/cm; (16)Density: 1.133 g/cm³; (17)Flash Point: 135.5 °C; (18)Enthalpy of Vaporization: 65.29 kJ/mol; (19)Boiling Point: 371.8 °C at 760 mmHg; (20)Vapour Pressure: 3.47E-06 mmHg at 25 °C.

Preparation: this chemical can be prepared by 4-(3,4-dimethoxy-phenyl)-4-oxo-butyric acid. This reaction will need reagents of H₂, HClO₄ and solvent of acetic acid. The reaction needs catalytic agent of Pd-C.

Uses of Benzenebutanoic acid,3,4-dimethoxy-: it can be used to produce 4-(2-chloro-4,5-dimethoxy-phenyl)-butyric acid. This reaction will need reagents of acetic acid, air, chlorine.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCCc1cc(OC)c(OC)cc1
(2)InChI: InChI=1/C12H16O4/c1-15-10-7-6-9(8-11(10)16-2)4-3-5-12(13)14/h6-8H,3-5H2,1-2H3,(H,13,14)
(3)InChIKey: IDQKCIAJGRMMNC-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C12H16O4/c1-15-10-7-6-9(8-11(10)16-2)4-3-5-12(13)14/h6-8H,3-5H2,1-2H3,(H,13,14)
(5)Std. InChIKey: IDQKCIAJGRMMNC-UHFFFAOYSA-N