For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.
Isophthalic acid, heptyl tridec-2-ynyl ester
SpectraBase Compound ID HEJ5VMpjNM9
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
Mol Weight 442.6 g/mol
Molecular Formula C28H42O4
Exact Mass 442.30831 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

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