| SpectraBase Spectrum ID |
2xmyluuufBX |
| Name |
Pimelic acid, 4-chloro-2-methylphenyl ethyl 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/c1-3-20-15(18)7-5-4-6-8-16(19)21-14-10-9-13(17)11-12(14)2/h9-11H,3-8H2,1-2H3 |
| InChIKey |
JERMACYJXAFSBY-UHFFFAOYSA-N |
| Molecular Weight |
312.793 g/mol |
| SMILES |
C(CCCC(OCC)=O)CC(OC=1C=CC(=CC1C)Cl)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.848283 |
