Benzaldehyde,5-(1,1-dimethylethyl)-2-hydroxy- (2725-53-3)

The 5-tert-Butylsalicylaldehyde with cas registry number of 2725-53-3 is a kind of Aromatic compounds. Both its systematic name and IUPAC name are the same which is called 5-tert-butyl-2-hydroxybenzaldehyde. This chemical has irritation. Therefore, avoid contact with skin and eyes. And do not breathe vapour.

The physical properties about this chemical are: (1)ACD/LogP: 3.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.443; (4)ACD/LogD (pH 7.4): 3.402; (5)ACD/BCF (pH 5.5): 243.676; (6)ACD/BCF (pH 7.4): 221.363; (7)ACD/KOC (pH 5.5): 1777.984; (8)ACD/KOC (pH 7.4): 1615.178; (9)#H bond acceptors: 2#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Index of Refraction: 1.554; (12)Molar Refractivity: 53.275 cm³; (13)Molar Volume: 166.217 cm³; (14)Surface Tension: 39.003 dyne/cm; (15)Density: 1.072 g/cm³; (16)Flash Point: 103.964 °C; (17)Enthalpy of Vaporization: 50.918 kJ/mol; (18)Boiling Point: 252.054 °C at 760 mmHg; (19)Vapour Pressure: 0.012 mmHg at 25°C ; (20)Refractive index: n20/D 1.539(lit.).

Preparation of 5-tert-Butylsalicylaldehyde: it can be made by reaction of formaldehyde with 4-tert-butyl-phenol. The reaction will need reagents triethylamine, anhyd. MgCl₂ and solvent acetonitrile at the condition of heating. The reaction time is 3 hours with 98% yield.

Uses of 5-tert-Butylsalicylaldehyde: it react with 2,2-dimethoxy-propane to produce 6-tert-butyl-2,4-dimethoxy-2-methyl-chroman. The reaction is a type of Condensation which needs reagent I₂ and solvent CH₂Cl₂ with reaction time of 0.5 hour. The yield is about 83%.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)c1ccc(c(c1)C=O)O;
(2)InChI: InChI=1/C11H14O2/c1-11(2,3)9-4-5-10(13)8(6-9)7-12/h4-7,13H,1-3H3;
(3)InChIKey: ZVCQQLGWGRTXGC-UHFFFAOYAF