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13316-70-6

Basic Information
CAS No.: 13316-70-6
Name: triethylhexadecylammonium bromide
Article Data: 17
Molecular Structure:
Molecular Structure of 13316-70-6 (triethylhexadecylammonium bromide)
Formula: C22H48 N . Br
Molecular Weight: 406.534
Synonyms: 1-Hexadecanaminium,N,N,N-triethyl-, bromide (9CI); Ammonium, triethylhexadecyl-, bromide (8CI);Triethylhexadecylammonium bromide (6CI,7CI); CTEABr; Cetyltriethylammoniumbromide; Hexadecyltriethylammonium bromide; N,N,N-Triethylhexadecan-1-ammoniumbromide; Triethylcetylammonium bromide; n-Hexadecyltriethylammonium bromide
Density: g/cm3
Boiling Point: °Cat760mmHg
Flash Point: °C
Safety: Poison by intravenous route. Moderately toxic by ingestion. Experimental reproductive effects. A severe eye irritant. When heated to decomposition it emits very toxic fumes of Br, NH3 and NOx. See also BROMIDES.
PSA: 0.00000
LogP: 4.34820
Downstream Products
74-83-9
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Chemistry

Molecular Structure of Cetyltriethylammonium bromide (CAS NO. 13316-70-6):

EINECS: 236-347-1
IUPAC Name: Triethyl(hexadecyl)azanium bromide 
Molecular Formula: C22H48BrN
Molecular Weight: 406.527220 g/mol
H-Bond Donor: 0
H-Bond Acceptor: 1
Freely Rotating Bonds: 18
Canonical SMILES: CCCCCCCCCCCCCCCC[N+](CC)(CC)CC.[Br-]
InChI: InChI=1S/C22H48N.BrH/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(6-2,7-3)8-4;/h5-22H2,1-4H3;1H/q+1;/p-1
InChIKey: HNJXPTMEWIVQQM-UHFFFAOYSA-M
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 2.19
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 5.5): 27.33
ACD/BCF (pH 7.4): 27.33
ACD/KOC (pH 5.5): 371.52
ACD/KOC (pH 7.4) of Cetyltriethylammonium bromide (CAS NO. 13316-70-6): 371.52

Toxicity Data With Reference

1.    

eye-rbt 1% SEV

    JAPMA8    Journal of the American Pharmaceutical Association, Scientific Edition. 38 (1949),428.
2.    

orl-mus LD50:600 mg/kg

    JAPMA8    Journal of the American Pharmaceutical Association, Scientific Edition. 38 (1949),428.
3.    

ivn-mus LD50:50 mg/kg

    JAPMA8    Journal of the American Pharmaceutical Association, Scientific Edition. 38 (1949),428.

Safety Profile

Poison by intravenous route. Moderately toxic by ingestion. Experimental reproductive effects. A severe eye irritant. When heated to decomposition it emits very toxic fumes of Br, NH3 and NOx. See also BROMIDES.

Specification

  Cetyltriethylammonium bromide with cas registry number of 13316-70-6 is also known as Ammonium, cetyldiethylethyl-, bromide ; Ammonium, triethylhexadecyl-, bromide (8CI) ; CDEA Br ; Hexadecyltriethylammonium bromide ; N,N,N-Triethyl-1-hexadecanaminium bromide ; Triethylhexadecylammonium bromide ; Triethylpalmitylammonium bromide ; 1-Hexadecanaminium, N,N,N-triethyl-, bromide ; 1-Hexadecanaminium, N,N,N-triethyl-, bromide (9CI) .