U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ACHIRAL
Molecular Formula C6H13Cl
Molecular Weight 120.62
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 1-CHLOROHEXANE

SMILES

CCCCCCCl

InChI

InChIKey=MLRVZFYXUZQSRU-UHFFFAOYSA-N
InChI=1S/C6H13Cl/c1-2-3-4-5-6-7/h2-6H2,1H3

HIDE SMILES / InChI

Molecular Formula C6H13Cl
Molecular Weight 120.62
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

PubMed

PubMed

TitleDatePubMed
Convergent syntheses of Le analogues.
2010-02-22
Role of binding energy in Feshbach-resonant positron-molecule annihilation.
2007-09-28
CAVER: a new tool to explore routes from protein clefts, pockets and cavities.
2006-06-22
Catalytic mechanism of the maloalkane dehalogenase LinB from Sphingomonas paucimobilis UT26.
2003-11-14
Effects of chlorinated aliphatic hydrocarbons on the fidelity of cell division in human CYP2E1 expressing cells.
2002-03-31
Comparative binding energy analysis of the substrate specificity of haloalkane dehalogenase from Xanthobacter autotrophicus GJ10.
2001-07-31
Patents
Substance Class Chemical
Created
by admin
on Mon Mar 31 18:54:28 GMT 2025
Edited
by admin
on Mon Mar 31 18:54:28 GMT 2025
Record UNII
R5L7I6O9NW
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
1-CHLOROHEXANE
MI  
Systematic Name English
1-CHLOROHEXANE [MI]
Preferred Name English
N-HEXYL CHLORIDE
Common Name English
HEXANE, 1-CHLORO-
Systematic Name English
Code System Code Type Description
CAS
544-10-5
Created by admin on Mon Mar 31 18:54:28 GMT 2025 , Edited by admin on Mon Mar 31 18:54:28 GMT 2025
PRIMARY
EPA CompTox
DTXSID1060265
Created by admin on Mon Mar 31 18:54:28 GMT 2025 , Edited by admin on Mon Mar 31 18:54:28 GMT 2025
PRIMARY
FDA UNII
R5L7I6O9NW
Created by admin on Mon Mar 31 18:54:28 GMT 2025 , Edited by admin on Mon Mar 31 18:54:28 GMT 2025
PRIMARY
MESH
C053283
Created by admin on Mon Mar 31 18:54:28 GMT 2025 , Edited by admin on Mon Mar 31 18:54:28 GMT 2025
PRIMARY
PUBCHEM
10992
Created by admin on Mon Mar 31 18:54:28 GMT 2025 , Edited by admin on Mon Mar 31 18:54:28 GMT 2025
PRIMARY
MERCK INDEX
m3415
Created by admin on Mon Mar 31 18:54:28 GMT 2025 , Edited by admin on Mon Mar 31 18:54:28 GMT 2025
PRIMARY Merck Index
ECHA (EC/EINECS)
208-859-5
Created by admin on Mon Mar 31 18:54:28 GMT 2025 , Edited by admin on Mon Mar 31 18:54:28 GMT 2025
PRIMARY