3',4'-(DIOCTYLOXY)BENZALDEHYDE

The Benzaldehyde,3,4-bis(octyloxy)-, with CAS registry number 131525-50-3, has the systematic name of 3,4-bis(octyloxy)benzaldehyde. Besides this, it is also called 3',4'-(Dioctyloxy)benzaldehyde. This chemical is a kind of beige flakes. And it should be stored at the temperature of 0-6°C. The chemical formula of this chemical is C₂₃H₃₈O₃.

Physical properties of Benzaldehyde,3,4-bis(octyloxy)-: (1)ACD/LogP: 9.05; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.05; (4)ACD/LogD (pH 7.4): 9.05; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 1998501.5; (8)ACD/KOC (pH 7.4): 1998501.5; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 17; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.496; (14)Molar Refractivity: 111.22 cm³; (15)Molar Volume: 380.1 cm³; (16)Polarizability: 44.09×10^-24cm³; (17)Surface Tension: 34.6 dyne/cm; (18)Density: 0.953 g/cm³; (19)Flash Point: 232.1 °C; (20)Enthalpy of Vaporization: 73.64 kJ/mol; (21)Boiling Point: 473.3 °C at 760 mmHg; (22)Vapour Pressure: 3.99E-09 mmHg at 25°C.

Preparation: this chemical can be prepared by 3,4-dihydroxy-benzaldehyde and 1-bromo-octane. This reaction will need reagent K₂CO₃ and solvent acetone.

When you are using this chemical, please be cautious about it as the following:
The Benzaldehyde,3,4-bis(octyloxy)- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=Cc1cc(OCCCCCCCC)c(OCCCCCCCC)cc1
(2)InChI: InChI=1/C23H38O3/c1-3-5-7-9-11-13-17-25-22-16-15-21(20-24)19-23(22)26-18-14-12-10-8-6-4-2/h15-16,19-20H,3-14,17-18H2,1-2H3
(3)InChIKey: ZOKNJOSLKRWLJI-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C23H38O3/c1-3-5-7-9-11-13-17-25-22-16-15-21(20-24)19-23(22)26-18-14-12-10-8-6-4-2/h15-16,19-20H,3-14,17-18H2,1-2H3
(5)Std. InChIKey: ZOKNJOSLKRWLJI-UHFFFAOYSA-N