METHYL 4-FORMYLBENZOATE DIMETHYL ACETAL

The Benzoic acid,4-(dimethoxymethyl)-, methyl ester, with the CAS registry number 42228-16-0, is also known as 4-Dimethoxymethylbenzoic acid methylester. This chemical's molecular formula is C₁₁H₁₄O₄ and molecular weight is 210.23. What's more, its systematic name is Methyl 4-(dimethoxymethyl)benzoate and its EINECS number is 255-714-7. The product should be sealed and stored in cool and dry places. In addition, when using it, you need avoid contact with skin and eyes.

Physical properties of Benzoic acid,4-(dimethoxymethyl)-, methyl ester are: (1)ACD/LogP: 2.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.21; (4)ACD/LogD (pH 7.4): 2.21; (5)ACD/BCF (pH 5.5): 28.37; (6)ACD/BCF (pH 7.4): 28.37; (7)ACD/KOC (pH 5.5): 381.57; (8)ACD/KOC (pH 7.4): 381.57; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 44.76 Å²; (13)Index of Refraction: 1.497; (14)Molar Refractivity: 55.7 cm³; (15)Molar Volume: 190.1 cm³; (16)Polarizability: 22.08×10^-24 cm³; (17)Surface Tension: 36.2 dyne/cm; (18)Density: 1.105 g/cm³; (19)Flash Point: 110.4 °C; (20)Enthalpy of Vaporization: 50.28 kJ/mol; (21)Boiling Point: 264.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00946 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-formyl-benzoic acid methyl ester and trimethoxymethane by heating. This reaction will need reagent p-toluenesulfonic acid and solvent methanol.

Uses of Benzoic acid,4-(dimethoxymethyl)-, methyl ester: it can be used to produce 4-Formyl-benzylalkohol-dimethylacetal at the ambient temperature. It will need reagent LiAlH₄ and solvent diethyl ether with the reaction time of 1 hour. The yield is about 95%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC(C1=CC=C(C=C1)C(=O)OC)OC
(2)InChI: InChI=1S/C11H14O4/c1-13-10(12)8-4-6-9(7-5-8)11(14-2)15-3/h4-7,11H,1-3H3
(3)InChIKey: YUTFBICAYRWLGQ-UHFFFAOYSA-N