| SpectraBase Spectrum ID |
Kp59zP67lv5 |
| Name |
Phthalic acid, 2-ethylhexyl non-5-yn-3-yl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
400.261359635 u |
| Formula |
C25H36O4 |
| InChI |
InChI=1S/C25H36O4/c1-5-9-11-12-16-21(8-4)29-25(27)23-18-14-13-17-22(23)24(26)28-19-20(7-3)15-10-6-2/h13-14,17-18,20-21H,5-10,15-16,19H2,1-4H3 |
| InChIKey |
QQWSQFNVYAZVOZ-UHFFFAOYSA-N |
| Molecular Weight |
400.559 g/mol |
| SMILES |
C(OC(=O)C1=C(C=CC=C1)C(OCC(CC)CCCC)=O)(CC#CCCC)CC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.914416 |
