| SpectraBase Spectrum ID |
jzZr5kMUp2 |
| Name |
Isophthalic acid, decyl 2-octyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
418.308309828 u |
| Formula |
C26H42O4 |
| InChI |
InChI=1S/C26H42O4/c1-4-6-8-10-11-12-13-15-20-29-25(27)23-18-16-19-24(21-23)26(28)30-22(3)17-14-9-7-5-2/h16,18-19,21-22H,4-15,17,20H2,1-3H3 |
| InChIKey |
MQYCZINQELLRTN-UHFFFAOYSA-N |
| Molecular Weight |
418.618 g/mol |
| SMILES |
CCCCCCCCCCOC(C=1C=C(C(OC(CCCCCC)C)=O)C=CC1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.953654 |
