| SpectraBase Spectrum ID |
6Ug1BA6Oqtf |
| Name |
Isophthalic acid, 2-heptyl hexadecyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
488.386560150 u |
| Formula |
C31H52O4 |
| InChI |
InChI=1S/C31H52O4/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-20-25-34-30(32)28-23-21-24-29(26-28)31(33)35-27(3)22-19-7-5-2/h21,23-24,26-27H,4-20,22,25H2,1-3H3 |
| InChIKey |
PREBMEDFNLRDOE-UHFFFAOYSA-N |
| Molecular Weight |
488.753 g/mol |
| SMILES |
C1=C(C=C(C=C1)C(=O)OCCCCCCCCCCCCCCCC)C(OC(C)CCCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.864536 |
