| SpectraBase Spectrum ID |
IfD0lOmDx3g |
| Name |
Octanoic acid, 6-(4-carboxy-3-methylbutoxy)-7-hydroxy-, dimethyl ester, (-)- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
318.204238680 u |
| Formula |
C16H30O6 |
| InChI |
InChI=1S/C16H30O6/c1-12(11-16(19)21-4)9-10-22-14(13(2)17)7-5-6-8-15(18)20-3/h12-14,17H,5-11H2,1-4H3 |
| InChIKey |
OIUKIGNDFDEKNQ-UHFFFAOYSA-N |
| Molecular Weight |
318.410 g/mol |
| SMILES |
C(OCCC(CC(OC)=O)C)(CCCCC(OC)=O)C(C)O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.905262 |
