| SpectraBase Spectrum ID |
AFmAnO47igG |
| Name |
Phthalic acid, 6-methylhept-2-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/c1-5-6-9-15-24-20(22)18-13-7-8-14-19(18)21(23)25-17(4)12-10-11-16(2)3/h7-8,13-14,16-17H,5-6,9-12,15H2,1-4H3 |
| InChIKey |
NHDKPFBZEUOHEU-UHFFFAOYSA-N |
| Molecular Weight |
348.483 g/mol |
| SMILES |
C(C1=CC=CC=C1C(OC(C)CCCC(C)C)=O)(OCCCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.951959 |
