| SpectraBase Spectrum ID |
KCfiToyBGBA |
| Name |
Adipic acid, ethyl 3-methylpentyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
258.183109313 u |
| Formula |
C14H26O4 |
| InChI |
InChI=1S/C14H26O4/c1-4-12(3)10-11-18-14(16)9-7-6-8-13(15)17-5-2/h12H,4-11H2,1-3H3 |
| InChIKey |
XPTWTTLZQRJSAX-UHFFFAOYSA-N |
| Molecular Weight |
258.358 g/mol |
| SMILES |
C(C(OCCC(C)CC)=O)CCCC(OCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.895303 |
