| SpectraBase Spectrum ID |
6Xu3zVMgvpV |
| Name |
Isophthalic acid, hexyl 3-methylbut-2-yl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
320.198759378 u |
| Formula |
C19H28O4 |
| InChI |
InChI=1S/C19H28O4/c1-5-6-7-8-12-22-18(20)16-10-9-11-17(13-16)19(21)23-15(4)14(2)3/h9-11,13-15H,5-8,12H2,1-4H3 |
| InChIKey |
MHVSGFYMADTSEZ-UHFFFAOYSA-N |
| Molecular Weight |
320.429 g/mol |
| SMILES |
C(C(OC(C1=CC(C(OCCCCCC)=O)=CC=C1)=O)C)(C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.861088 |
