| SpectraBase Spectrum ID |
LfSNC8Zy3sH |
| Name |
Isophthalic acid, 2-chloroethyl hexyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
312.112836852 u |
| Formula |
C16H21ClO4 |
| InChI |
InChI=1S/C16H21ClO4/c1-2-3-4-5-10-20-15(18)13-7-6-8-14(12-13)16(19)21-11-9-17/h6-8,12H,2-5,9-11H2,1H3 |
| InChIKey |
LRJLJLVTWFOUPT-UHFFFAOYSA-N |
| Molecular Weight |
312.793 g/mol |
| SMILES |
C(C1=CC(=CC=C1)C(OCCCl)=O)(OCCCCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.870216 |
