SpectraBase Spectrum ID |
Kk4VXBJ2V5q |
Name |
Phthalic acid, heptyl trans-dec-3-enyl ester |
Comments |
Computed using SmartSpectra Model v1.42 |
Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
402.277009700 u |
Formula |
C25H38O4 |
InChI |
InChI=1S/C25H38O4/c1-3-5-7-9-10-11-13-17-21-29-25(27)23-19-15-14-18-22(23)24(26)28-20-16-12-8-6-4-2/h11,13-15,18-19H,3-10,12,16-17,20-21H2,1-2H3/b13-11+ |
InChIKey |
ZLDYCMHPPLCJCQ-ACCUITESSA-N |
Molecular Weight |
402.575 g/mol |
SMILES |
C1(=CC=CC=C1C(OCCCCCCC)=O)C(OCC\C=C\CCCCCC)=O |
Spectrum/Structure Validation Score (Vapor Phase IR) |
0.83206 |