Butane,4-chloro-1,1-diethoxy- (6139-83-9)

The IUPAC name of 4-Chlorobutanal diethyl acetal is 4-chloro-1,1-diethoxybutane. With the CAS registry number 6139-83-9, it is also named as Butane,4-chloro-1,1-diethoxy-. The product's categories are Aldehyde Labeling Reagents; Miscellaneous Reagents. Besides, it is colourless liquid. In addition, its molecular formula is C₈H₁₇ClO₂ and molecular weight is 180.67.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.17; (2)# of Rule of 5 Violations: 0; (3)H bond acceptors: 2; (4)H bond donors: 0; (5)Freely Rotating Bonds: 7; (6)Polar Surface Area: 18.46 Å²; (7)Index of Refraction: 1.425; (8)Molar Refractivity: 47.41 cm³; (9)Molar Volume: 185 cm³; (10)Polarizability: 18.79×10^-24cm³; (11)Surface Tension: 27.9 dyne/cm; (12)Density: 0.976 g/cm³; (13)Flash Point: 51.1 °C; (14)Enthalpy of Vaporization: 42.67 kJ/mol; (15)Boiling Point: 208.6 °C at 760 mmHg; (16)Vapour Pressure: 0.306 mmHg at 25 °C.

Uses of 4-Chlorobutanal diethyl acetal: it is commonly used as pharmaceutical intermediate. Furthermore, it can react with Hydrocyanic acid; sodium salt to get 5,5-Diethoxy-valeronitrile.



This reaction needs KI and Dimethylsulfoxide at temperature of 100 °C for 20 hours. The yield is 71 %.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing, gloves and eye/face protection when use it. Moreover, in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
(1)SMILES:ClCCCC(OCC)OCC
(2)InChI:InChI=1/C8H17ClO2/c1-3-10-8(11-4-2)6-5-7-9/h8H,3-7H2,1-2H3
(3)InChIKey:JGGRHRMHOUWCDX-UHFFFAOYAA
(4)Std. InChI:InChI=1S/C8H17ClO2/c1-3-10-8(11-4-2)6-5-7-9/h8H,3-7H2,1-2H3
(5)Std. InChIKey:JGGRHRMHOUWCDX-UHFFFAOYSA-N