| SpectraBase Spectrum ID |
BSBKoCPpCUr |
| Name |
Terephthalic acid, 3-chlorophenyl hexyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
360.112836852 u |
| Formula |
C20H21ClO4 |
| InChI |
InChI=1S/C20H21ClO4/c1-2-3-4-5-13-24-19(22)15-9-11-16(12-10-15)20(23)25-18-8-6-7-17(21)14-18/h6-12,14H,2-5,13H2,1H3 |
| InChIKey |
XNUMCVXERNDEFJ-UHFFFAOYSA-N |
| Molecular Weight |
360.837 g/mol |
| SMILES |
C1=CC(=CC=C1C(OCCCCCC)=O)C(OC1=CC=CC(=C1)Cl)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.850692 |
