| SpectraBase Spectrum ID |
UQAtC3i4Da |
| Name |
Phthalic acid, heptyl hept-2-yl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
362.245709571 u |
| Formula |
C22H34O4 |
| InChI |
InChI=1S/C22H34O4/c1-4-6-8-9-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18(3)14-10-7-5-2/h11-12,15-16,18H,4-10,13-14,17H2,1-3H3 |
| InChIKey |
ZKFDQNXJGPQLIG-UHFFFAOYSA-N |
| Molecular Weight |
362.510 g/mol |
| SMILES |
C1=CC(=C(C=C1)C(OC(C)CCCCC)=O)C(OCCCCCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.956441 |
