| SpectraBase Spectrum ID |
nrFkSXnAFY |
| Name |
Phthalic acid, oct-3-yl pentyl 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/c1-4-7-9-13-17(6-3)25-21(23)19-15-11-10-14-18(19)20(22)24-16-12-8-5-2/h10-11,14-15,17H,4-9,12-13,16H2,1-3H3 |
| InChIKey |
PRIMUJPRYVWBOQ-UHFFFAOYSA-N |
| Molecular Weight |
348.483 g/mol |
| SMILES |
C(C1=CC=CC=C1C(OC(CCCCC)CC)=O)(OCCCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.804965 |
