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General information

Inventory

EC number:
268-074-9
EC name:
Quaternary ammonium compounds, (C16-18 and C18-unsatd. alkyl)trimethyl, chlorides
CAS number:
68002-61-9
Description:
This substance is identified by SDA Substance Name: C16-C18 and C18 unsaturated alkyl trimethyl ammonium chloride and SDA Reporting Number: 11-045-00.

No inventory information available

Reference substance information

IUPAC name:
Quaternary ammonium compounds, (C16-18 and C18-unsatd. alkyl) trimethyl, chlorides
Synonyms
Names:
Identifier:
CAS number
68002-61-9
Identifier:
CAS number
8030-78-2
Identifier:
EC number
232-447-4
Identifier:
IUPAC name
68002-61-9
Identifier:
IUPAC name
Quaternary ammonium compounds, C16-18 and C18-unsatd., (even numbered) alkyl trimethyl, chlorides
Identifier:
other: Molecular formula
C21H44CL1N1
Identifier:
other: SMILES notation
CCCCCCCCC=CCCCCCCCCN(CL)(C)(C)(C)
Identifier:
other: Molecular formula
n.a. (UVCB-substance!)

CAS information

CAS number:
68002-61-9

Related substances

Identifiers of related substances
Identifier:
CAS number
Identity:
61788-78-1

Molecular and structural information

Molecular formula:
Representative molecular formula of the major constituents, as the substance is an UVCB:
C16 TMAC: C19H42CL1N1
C18 TMAC: C21H46CL1N1
C18-unsatd. TMAC: C21H44CL1N1
Molecular weight:
ca. 207.79 - ca. 348.06
SMILES notation:
Representative SMILES of the major constituents, as the substance is an UVCB:
C16 TMAC: CCCCCCCCCCCCCCCCN(CL)(C)(C)(C)
C18 TMAC: CCCCCCCCCCCCCCCCCCN(CL)(C)(C)(C)
C18-unsatd. TMAC: CCCCCCCCC=CCCCCCCCCN(CL)(C)(C)(C)
InChl:
Representative InChI of the major constituents, as the substance is an UVCB:
C16 TMAC: InChI=1S/C19H42N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h5-19H2,1-4H3;1H/q+1;/p-1
C18 TMAC: InChI=1S/C21H46N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;/h5-21H2,1-4H3;1H/q+1;/p-1
C18-unsatd. TMAC: InChI=1S/C21H44N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;/h12-13H,5-11,14-21H2,1-4H3;1H/q+1;/p-1/b13-12+;
Structural formula:
Chemical structure