| SpectraBase Spectrum ID |
Fk4yfBaq1bC |
| Name |
Isophthalic acid, hept-2-yl undecyl 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/c1-4-6-8-9-10-11-12-13-15-20-29-25(27)23-18-16-19-24(21-23)26(28)30-22(3)17-14-7-5-2/h16,18-19,21-22H,4-15,17,20H2,1-3H3 |
| InChIKey |
GFLBLQIOHZBVLC-UHFFFAOYSA-N |
| Molecular Weight |
418.618 g/mol |
| SMILES |
C1=C(C=C(C=C1)C(OC(C)CCCCC)=O)C(=O)OCCCCCCCCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.900578 |
