Name: 2-DIETHYLAMINOETHYL 2-PHENYLBUTYRATE CITRATE SALT
SKU: 13900-12-4

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Basic Information

CAS No.:

13900-12-4

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:

WGK Germany

PSA:

161.67000

LogP:

1.81670

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Specification

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.