| SpectraBase Spectrum ID |
CQwtg0GT0bM |
| Name |
Isophthalic acid, heptyl 4-methylpent-2-yl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
348.230059506 u |
| Formula |
C21H32O4 |
| InChI |
InChI=1S/C21H32O4/c1-5-6-7-8-9-13-24-20(22)18-11-10-12-19(15-18)21(23)25-17(4)14-16(2)3/h10-12,15-17H,5-9,13-14H2,1-4H3 |
| InChIKey |
GONXZNQZLOCZIC-UHFFFAOYSA-N |
| Molecular Weight |
348.483 g/mol |
| SMILES |
C1=CC(=CC(=C1)C(=O)OCCCCCCC)C(OC(CC(C)C)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.824708 |
