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Details

Stereochemistry ACHIRAL
Molecular Formula C27H42NO2.C10H19O3
Molecular Weight 599.8839
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of BENZETHONIUM OCTYLOXYACETATE

SMILES

CCCCCCCCOCC([O-])=O.CC(C)(C)CC(C)(C)C1=CC=C(OCCOCC[N+](C)(C)CC2=CC=CC=C2)C=C1

InChI

InChIKey=DLTUMMFURAWYDZ-UHFFFAOYSA-M
InChI=1S/C27H42NO2.C10H20O3/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23;1-2-3-4-5-6-7-8-13-9-10(11)12/h8-16H,17-22H2,1-7H3;2-9H2,1H3,(H,11,12)/q+1;/p-1

HIDE SMILES / InChI

Approval Year

Name Type Language
BENZETHONIUM OCTYLOXYACETATE
Common Name English
PHEMEROL OCTYLOXYACETATE
Brand Name English
BENZENEMETHANAMINIUM, N,N-DIMETHYL-N-(2-(2-(4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY)ETHOXY)ETHYL)-, 2-(OCTYLOXY)ACETATE (1:1)
Systematic Name English
Code System Code Type Description
PUBCHEM
71586914
Created by admin on Fri Dec 15 15:43:40 UTC 2023 , Edited by admin on Fri Dec 15 15:43:40 UTC 2023
PRIMARY
EPA CompTox
DTXSID60226542
Created by admin on Fri Dec 15 15:43:40 UTC 2023 , Edited by admin on Fri Dec 15 15:43:40 UTC 2023
PRIMARY
CAS
7563-43-1
Created by admin on Fri Dec 15 15:43:40 UTC 2023 , Edited by admin on Fri Dec 15 15:43:40 UTC 2023
PRIMARY
FDA UNII
147062OTCD
Created by admin on Fri Dec 15 15:43:40 UTC 2023 , Edited by admin on Fri Dec 15 15:43:40 UTC 2023
PRIMARY