| SpectraBase Spectrum ID |
3cl1khJXwYK |
| Name |
Phthalic acid, 5-methylhex-2-yl tridecyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
446.339609957 u |
| Formula |
C28H46O4 |
| InChI |
InChI=1S/C28H46O4/c1-5-6-7-8-9-10-11-12-13-14-17-22-31-27(29)25-18-15-16-19-26(25)28(30)32-24(4)21-20-23(2)3/h15-16,18-19,23-24H,5-14,17,20-22H2,1-4H3 |
| InChIKey |
PYFUYAUFVQAMGK-UHFFFAOYSA-N |
| Molecular Weight |
446.672 g/mol |
| SMILES |
C1=CC=CC(=C1C(OCCCCCCCCCCCCC)=O)C(OC(C)CCC(C)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.806783 |
