| SpectraBase Spectrum ID |
EuDhfh9pD0V |
| Name |
Phthalic acid, hexyl 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 |
372.230059506 u |
| Formula |
C23H32O4 |
| InChI |
InChI=1S/C23H32O4/c1-4-7-9-11-15-19(6-3)27-23(25)21-17-13-12-16-20(21)22(24)26-18-14-10-8-5-2/h12-13,16-17,19H,4-8,10,14-15,18H2,1-3H3 |
| InChIKey |
XLSCXQICMDJFQK-UHFFFAOYSA-N |
| Molecular Weight |
372.505 g/mol |
| SMILES |
C(C1=C(C=CC=C1)C(=O)OCCCCCC)(OC(CC)CC#CCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.938797 |
