U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS
This repository is under review for potential modification in compliance with Administration directives.

Details

Stereochemistry MIXED
Molecular Formula C54H104O7
Molecular Weight 865.3994
Optical Activity UNSPECIFIED
Defined Stereocenters 0 / 3
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of TRIHEXYLDECYL CITRATE

SMILES

CCCCCCCCC(CCCCCC)COC(=O)CC(O)(CC(=O)OCC(CCCCCC)CCCCCCCC)C(=O)OCC(CCCCCC)CCCCCCCC

InChI

InChIKey=AIOYXEXTLYLYRU-UHFFFAOYSA-N
InChI=1S/C54H104O7/c1-7-13-19-25-28-34-40-48(37-31-22-16-10-4)45-59-51(55)43-54(58,53(57)61-47-50(39-33-24-18-12-6)42-36-30-27-21-15-9-3)44-52(56)60-46-49(38-32-23-17-11-5)41-35-29-26-20-14-8-2/h48-50,58H,7-47H2,1-6H3

HIDE SMILES / InChI

Molecular Formula C54H104O7
Molecular Weight 865.3994
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry MIXED
Additional Stereochemistry No
Defined Stereocenters 0 / 3
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
3H9QKO17ON
Record Status Validated (UNII)
Record Version