2-(Trimethylammonio)octadecanoate

HCID 101565

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Basic information

CAS: 96-56-0
Standard SMILES: CCCCCCCCCCCCCCCCC(C(=O)[O-])[N+](C)(C)C
InChIKey: LUWSJWIDHMACFR-UHFFFAOYSA-N
Molecular formula: C21H43NO2
Average molar mass: 341.6 g/mol
Monoisotopic mass: 341.32937961

Names & identifiers

Preferred name: 2-(Trimethylammonio)octadecanoate
IUPAC: 2-(trimethylazaniumyl)octadecanoate
English name: CETYL BETAINE
Molecular formula: C21H43NO2
Molecular weight: 341.58

Names & synonyms

2-(Trimethylammonio)octadecanoate96-56-01-Heptadecanaminium, 1-carboxy-N,N,N-trimethyl-, inner saltEINECS 202-515-81-Heptadecanaminium, 1-carboxy-N,N,N-trimethyl-, hydroxide, inner saltRefChem:462626202-515-82-(trimethylazaniumyl)octadecanoatecetylbetainecetylbetaincetyl betaine, AldrichCPRSCHEMBL120131

Show more names

2-(trimethylammonio)stearate(1-carboxy-heptadecyl)-trimethyl-ammonium betaine1-Carboxylato-N,N,N-trimethyl-1-heptadecanaminium1-Heptadecanaminium,1-carboxy-N,N,N-trimethyl-,innersalt1-heptadecanaminium,1-carboxy-n,n,n-trimethyl-,hydroxide,innersalt

DTXSID00914698LUWSJWIDHMACFR-UHFFFAOYSA-NNS000410402-(Trimethylammonio)octadecanoate, EINECS 202-515-8, CID101565, 1-Heptadecanaminium, 1-carboxy-N,N,N-trimethyl-, inner salt, 1-Heptadecanaminium, 1-carboxy-N,N,N-trimethyl-, hydroxide, inner salt, 96-56-0

Database identifiers

CAS: 96-56-0
PubChem CID

Properties

Computed structural properties

XLogP: 8.8
Topological polar surface area: 40.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 16
Heavy atoms: 24
Formal charge: 0
Complexity: 291

Physicochemical properties

InChI: 1S/C21H43NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21(23)24)22(2,3)4/h20H,5-19H2,1-4H3
InChIKey: LUWSJWIDHMACFR-UHFFFAOYSA-N
SMILES: [O-]C(C(CCCCCCCCCCCCCCCC)[N+](C)(C)C)=O
EPA Substance Registry System: 1 · 1-Heptadecanaminium, 1-carboxy-N,N,N-trimethyl-, inner salt (96-56-0)
UNSPSC Code: 12352200 · 12352200
WGK Germany: 3 · WGK 3
TSCA: TSCA listed
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Safety data

wgk: WGK 3
tsca: TSCA listed
Storage Class: 11 - Combustible Solids

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1-Heptadecanaminium, 1-carboxy-N,N,N-trimethyl-, inner salt: ACTIVE

Suppliers1 total

DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]

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