| SpectraBase Spectrum ID |
9kXGCzwRHRC |
| Name |
Isophthalic acid, butyl 3-methylpentyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
306.183109313 u |
| Formula |
C18H26O4 |
| InChI |
InChI=1S/C18H26O4/c1-4-6-11-21-17(19)15-8-7-9-16(13-15)18(20)22-12-10-14(3)5-2/h7-9,13-14H,4-6,10-12H2,1-3H3 |
| InChIKey |
QWWWPLWBVBPJPI-UHFFFAOYSA-N |
| Molecular Weight |
306.402 g/mol |
| SMILES |
C1=C(C=CC=C1C(OCCC(CC)C)=O)C(=O)OCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.906437 |
