The Sodium N-lauryl-β-aminopropionate, with the CAS registry number 3546-96-1, is also known as β-Alanine, N-dodecyl-, monosodium salt. Its EINECS number is 222-597-9. This chemical's molecular formula is C15H30NNaO2 and molecular weight is 279.394. What's more, its IUPAC name is sodium 3-(dodecylamino)propanoate.
Physical properties of Sodium N-lauryl-β-aminopropionate are: (1)ACD/LogP: 5.22; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.72; (4)ACD/BCF (pH 5.5): 17.17; (5)ACD/BCF (pH 7.4): 17.28; (6)ACD/KOC (pH 5.5): 51.77; (7)ACD/KOC (pH 7.4): 52.1; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 14; (11)Polar Surface Area: 40.54 Å2; (12)Flash Point: 183.1 °C; (13)Enthalpy of Vaporization: 68.85 kJ/mol; (14)Boiling Point: 379.1 °C at 760 mmHg; (15)Vapour Pressure: 8.54E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCCCCCCCNCCC(=O)[O-].[Na+]
(2)InChI: InChI=1S/C15H31NO2.Na/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15(17)18;/h16H,2-14H2,1H3,(H,17,18);/q;+1/p-1
(3)InChIKey: HWCHICTXVOMIIF-UHFFFAOYSA-M
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