Sodium 2-(N-Methyloctanamido)ethanesulfonate - CAS 13060-41-8

Catalog:	BB057789
Product Name:	Sodium 2-(N-Methyloctanamido)ethanesulfonate
CAS:	13060-41-8
Synonyms:	N-Octanoyl-N-taurine Sodium Salt; Sodium N-Caproyl-N-methyltauride;Sodium, 2-[Methyl(octanoyl)amino]ethanesulfonate

Technical Data

IUPAC Name:	sodium2-[methyl(octanoyl)amino]ethanesulfonate
Description:	Sodium 2-(N-Methyloctanamido)ethanesulfonate is used in the preparation of detergent compositions like toilet soap bars and foam formations, anionic detergents or shampoo for hair and scalp.
Molecular Weight:	287.35
Molecular Formula:	C11H22NNaO4S
Canonical SMILES:	CCCCCCCC(=O)N(C)CCS(=O)(=O)[O-].[Na+]
InChI:	InChI=1S/C11H23NO4S.Na/c1-3-4-5-6-7-8-11(13)12(2)9-10-17(14,15)16/h3-10H2,1-2H3,(H,14,15,16)/q+1/p-1
InChI Key:	XZWCGBFSMHAEOM-UHFFFAOYSA-M
Melting Point:	>212°C (dec.)
Solubility:	DMSO (Slightly), Methanol (Slightly)
Appearance:	Pale Yellow Solid
Storage:	Refrigerator
References:	Miyazawa, K., et al. Yukagaku, 38, 297 (1989); Nagashima, T., et al. From Jpn. Kokai Tokkyo Koho (2017), JP 2017002244 A 20170105; Barrett, D. P., et al. From Ger. Offen. (1972), DE 2140789 A 19720309.

Complexity:	314
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	2
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	287.11672364
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	287.11672364
Rotatable Bond Count:	9
Topological Polar Surface Area:	85.9Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0