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

Details

Stereochemistry ABSOLUTE
Molecular Formula C9H20
Molecular Weight 128.2551
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 2,2,4-TRIMETHYLHEXANE, (S)-

SMILES

CC[C@H](C)CC(C)(C)C

InChI

InChIKey=AFTPEBDOGXRMNQ-QMMMGPOBSA-N
InChI=1S/C9H20/c1-6-8(2)7-9(3,4)5/h8H,6-7H2,1-5H3/t8-/m0/s1

HIDE SMILES / InChI

Molecular Formula C9H20
Molecular Weight 128.2551
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Mon Mar 31 23:38:15 GMT 2025
Edited
by admin
on Mon Mar 31 23:38:15 GMT 2025
Record UNII
CMT6E6S05E
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
2,2,4-TRIMETHYLHEXANE, (S)-
Systematic Name English
(S)-2,2,4-TRIMETHYLHEXANE
Preferred Name English
HEXANE, 2,2,4-TRIMETHYL-, (4S)-
Systematic Name English
Code System Code Type Description
FDA UNII
CMT6E6S05E
Created by admin on Mon Mar 31 23:38:15 GMT 2025 , Edited by admin on Mon Mar 31 23:38:15 GMT 2025
PRIMARY
PUBCHEM
25022269
Created by admin on Mon Mar 31 23:38:15 GMT 2025 , Edited by admin on Mon Mar 31 23:38:15 GMT 2025
PRIMARY
CAS
618380-26-0
Created by admin on Mon Mar 31 23:38:15 GMT 2025 , Edited by admin on Mon Mar 31 23:38:15 GMT 2025
PRIMARY
Related Record Type Details
RACEMATE -> ENANTIOMER