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| CAS No.: | 24964-76-9 |
|---|---|
| Name: | Triethyl orthobutyrate |
| Article Data: | 6 |
| Molecular Structure: | |
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| Formula: | C10H22O3 |
| Molecular Weight: | 190.283 |
| Synonyms: | Orthobutyricacid, triethyl ester (8CI);1,1,1-Triethoxybutane;Ethyl orthobutyrate;NSC646223;Triethyl orthobutanoate;Triethyl orthobutyrate; |
| EINECS: | 221-641-4 |
| Density: | 0.894 g/cm3 |
| Boiling Point: | 198.9 °C at 760 mmHg |
| Flash Point: | 67.7 °C |
| Appearance: | colorless Liquid |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| Transport Information: | UN 3272 |
| PSA: | 27.69000 |
| LogP: | 2.54980 |
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Specification
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.
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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.