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CAS No.: | 13900-12-4 | ||
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Name: | 2-DIETHYLAMINOETHYL 2-PHENYLBUTYRATE CITRATE SALT | ||
Molecular Structure: | |||
Formula: | C22H33NO9 | ||
Molecular Weight: | 455.5 | ||
Synonyms: | Diethyl(2-(2-phenylbutyroyloxy)ethyl)ammonium dihydrogen citrate;Butethamate citrate; | ||
EINECS: | 237-671-6 | ||
Density: | 0.99g/cm3 | ||
Boiling Point: | 348°Cat760mmHg | ||
Flash Point: | 110.3°C | ||
Safety: |
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PSA: | 161.67000 | ||
LogP: | 1.81670 |
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The Butethamate citrate, with the CAS registry number 13900-12-4. It belongs to the product categories of Chemical industry plastics. Its EINECS number is 237-671-6. This chemical's molecular formula is C22H31NO9 and molecular weight is 453.48. What's more, its systematic name is diethyl-[2-(2-phenylbutanoyloxy)ethyl]ammonium citrate.
Physical properties about Butethamate citrate are:(1)ACD/LogP: 2.341; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 10; (4)#H bond donors: 4; (5)#Freely Rotating Bonds: 15; (6)Flash Point: 294.4 °C; (7)Enthalpy of Vaporization: 89.05 kJ/mol; (8)Boiling Point: 563.1 °C at 760 mmHg; (9)Vapour Pressure: 1.61E-13 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES:CCC(C(=O)OCC[NH+](CC)CC)c1ccccc1.[O-]C(=O)C(O)(CC([O-])=O)CC([O-])=O;
(2)InChI:InChI=1S/C16H25NO2.C6H8O7/c1-4-15(14-10-8-7-9-11-14)16(18)19-13-12-17(5-2)6-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-11,15H,4-6,12-13H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-2;
(3)InChIKey:VVNURWKSPYZZCI-UHFFFAOYSA-L.