Triethyl orthobutyrate

 

1.Introduction of Triethyl orthobutyrate

This Triethyl orthobutyrate, with its CAS registry No 24964-76-9, is a kind of white crystalline Liquid. Additionally, its product categories are Intermediates of Dyes and Pigments; Orthoesters. It has synonyms of Orthobutyricacid, triethyl ester (8CI);1,1,1-Triethoxybutane;Ethyl orthobutyrate;NSC646223 and Triethyl orthobutanoate. Triethyl orthobutyrate should be stored in shady and cool warehouse and mainly used as Pharmeceutical intermediates.
 

2. Properties of Triethyl orthobutyrate

 (1)ACD/LogP: 3.56; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 8; (6)Polar Surface Area: 27.69 Å²; (7)Index of Refraction: 1.417; (8)Molar Refractivity: 53.57 cm³; (9)Molar Volume: 212.7 cm³; (10)Polarizability: 21.24×10^-24cm³; (11)Surface Tension: 26.8 dyne/cm; (12)Density: 0.894 g/cm³; (13)Flash Point: 67.7 °C; (14)Enthalpy of Vaporization: 41.73 kJ/mol; (15)Boiling Point: 198.9 °C at 760 mmHg; (16)Vapour Pressure: 0.496 mmHg at 25°C.

3.Sturucture descriptors of Triethyl orthobutyrate

IUPAC Name: 1,1,1-triethoxybutane

InChI: InChI=1S/C10H22O3/c1-5-9-10(11-6-2,12-7-3)13-8-4/h5-9H2,1-4H3

InChIKey: KOPMZTKUZCNGFY-UHFFFAOYSA-N

Canonical SMILES : CCCC(OCC)(OCC)OCC

4. Uses of Triethyl orthobutyrate

The Butane,1,1,1-triethoxy- could react with 2-amino-pyridin-3-ol, and obtain the 2-propyl-oxazolo[4,5-b]pyridine. This reaction needs the reagent of p-TsOH. The yield is 43 %. In addition, this reaction should be taken at the temperature of 140-180 °C.

5. Safety information of Triethyl orthobutyrate

This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.