3-Pyrrolidinecarboxylicacid, 1-octadecyl-5-oxo-, sodium salt (1:1) supplier

Name
sodium 1-octadecyl-5-oxopyrrolidine-3-carboxylate
EINECS 302-380-6
CAS No. 94108-40-4
Density
Solubility
Melting Point
Formula C₂₃H₄₂NNaO₃
Boiling Point 532.8 °C at 760 mmHg
Molecular Weight 403.57425
Flash Point 276 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-Pyrrolidinecarboxylicacid, 1-octadecyl-5-oxo-, sodium salt (9CI);
PSA 60.44000
LogP 4.78420

3-Pyrrolidinecarboxylicacid, 1-octadecyl-5-oxo-, sodium salt (1:1) Specification

The 3-Pyrrolidinecarboxylicacid, 1-octadecyl-5-oxo-, sodium salt (1:1), with the CAS registry number 94108-40-4, is also known as 1-Octadecyl-5-oxo-3-pyrrolidinecarboxylic acid sodium salt. Its EINECS registry number is 302-380-6. This chemical's molecular formula is C₂₃H₄₂NNaO₃ and molecular weight is 403.57425. Its IUPAC name is called sodium 1-octadecyl-5-oxopyrrolidine-3-carboxylate.

Physical properties of 3-Pyrrolidinecarboxylicacid, 1-octadecyl-5-oxo-, sodium salt (1:1): (1)ACD/LogP: 7.97; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.82; (4)ACD/LogD (pH 7.4): 5.03; (5)ACD/BCF (pH 5.5): 47926.94; (6)ACD/BCF (pH 7.4): 767.06; (7)ACD/KOC (pH 5.5): 36780.62; (8)ACD/KOC (pH 7.4): 588.67; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 18; (12)Flash Point: 276 °C; (13)Enthalpy of Vaporization: 88.45 kJ/mol; (14)Boiling Point: 532.8 °C at 760 mmHg; (15)Vapour Pressure: 9.04E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCCCCCCCCCCCCCN1CC(CC1=O)C(=O)[O-].[Na+]
(2)InChI: InChI=1S/C23H43NO3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23(26)27)19-22(24)25;/h21H,2-20H2,1H3,(H,26,27);/q;+1/p-1
(3)InChIKey: XGBGMIKUOCPNFA-UHFFFAOYSA-M

Product Name

sodium 1-octadecyl-5-oxopyrrolidine-3-carboxylate

3-Pyrrolidinecarboxylicacid, 1-octadecyl-5-oxo-, sodium salt (1:1) Specification

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