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Details

Stereochemistry RACEMIC
Molecular Formula C16H22ClNO2
Molecular Weight 295.804
Optical Activity ( + / - )
Defined Stereocenters 0 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ?-(3-Chloropropyl)-3,4-dimethoxy-?-(1-methylethyl)benzeneacetonitrile

SMILES

COC1=CC=C(C=C1OC)C(CCCCl)(C#N)C(C)C

InChI

InChIKey=VDQLTWSIHIWIFQ-UHFFFAOYSA-N
InChI=1S/C16H22ClNO2/c1-12(2)16(11-18,8-5-9-17)13-6-7-14(19-3)15(10-13)20-4/h6-7,10,12H,5,8-9H2,1-4H3

HIDE SMILES / InChI

Approval Year

Unknown
149124
Name Type Language
Valeronitrile, 5-chloro-2-(3,4-dimethoxyphenyl)-2-isopropyl-
Preferred Name English
?-(3-Chloropropyl)-3,4-dimethoxy-?-(1-methylethyl)benzeneacetonitrile
Systematic Name English
5-Chloro-2-(3,4-dimethoxyphenyl)-2-isopropylpentanenitrile
Systematic Name English
Benzeneacetonitrile, ?-(3-chloropropyl)-3,4-dimethoxy-?-(1-methylethyl)-
Systematic Name English
Code System Code Type Description
CAS
27487-83-8
Created by admin on Wed Apr 02 18:08:33 GMT 2025 , Edited by admin on Wed Apr 02 18:08:33 GMT 2025
PRIMARY
FDA UNII
B56T8ES597
Created by admin on Wed Apr 02 18:08:33 GMT 2025 , Edited by admin on Wed Apr 02 18:08:33 GMT 2025
PRIMARY
PUBCHEM
619953
Created by admin on Wed Apr 02 18:08:33 GMT 2025 , Edited by admin on Wed Apr 02 18:08:33 GMT 2025
PRIMARY
EPA CompTox
DTXSID60950178
Created by admin on Wed Apr 02 18:08:33 GMT 2025 , Edited by admin on Wed Apr 02 18:08:33 GMT 2025
PRIMARY
CAS
142629-71-8
Created by admin on Wed Apr 02 18:08:33 GMT 2025 , Edited by admin on Wed Apr 02 18:08:33 GMT 2025
SUPERSEDED
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