| SpectraBase Spectrum ID |
JIw9c5ZbWfJ |
| Name |
Phthalic acid, non-5-yn-3-yl undecyl 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/c1-4-7-9-11-12-13-14-15-19-23-31-27(29)25-21-17-18-22-26(25)28(30)32-24(6-3)20-16-10-8-5-2/h17-18,21-22,24H,4-9,11-15,19-20,23H2,1-3H3 |
| InChIKey |
TVEXYOZWFDLOCS-UHFFFAOYSA-N |
| Molecular Weight |
442.640 g/mol |
| SMILES |
C(C1=C(C=CC=C1)C(=O)OCCCCCCCCCCC)(OC(CC)CC#CCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.832637 |
