SpectraBase Spectrum ID |
EJuHowGCgOL |
Name |
Isophthalic acid, heptyl tridec-2-ynyl ester |
Comments |
Computed using SmartSpectra Model v1.42 |
Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
442.308309828 u |
Formula |
C28H42O4 |
InChI |
InChI=1S/C28H42O4/c1-3-5-7-9-10-11-12-13-14-16-18-23-32-28(30)26-21-19-20-25(24-26)27(29)31-22-17-15-8-6-4-2/h19-21,24H,3-15,17,22-23H2,1-2H3 |
InChIKey |
QCYWCKVYXUYRJM-UHFFFAOYSA-N |
Molecular Weight |
442.640 g/mol |
SMILES |
C1=CC(=CC(=C1)C(OCC#CCCCCCCCCCC)=O)C(OCCCCCCC)=O |
Spectrum/Structure Validation Score (Vapor Phase IR) |
0.925479 |