SpectraBase Spectrum ID |
EdmXIEBerIN |
Name |
Heptanoic acid, 3-(1,1-dimethylethyl)-6,6-dimethyl-2,5-dioxo-, methyl ester |
Comments |
Computed using SmartSpectra Model v1.42 |
Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
256.167459249 u |
Formula |
C14H24O4 |
InChI |
InChI=1S/C14H24O4/c1-13(2,3)9(11(16)12(17)18-7)8-10(15)14(4,5)6/h9H,8H2,1-7H3 |
InChIKey |
VDJRYHPAEDLFDP-UHFFFAOYSA-N |
Molecular Weight |
256.342 g/mol |
SMILES |
C(C(CC(C(C)(C)C)=O)C(C)(C)C)(C(=O)OC)=O |
Spectrum/Structure Validation Score (Vapor Phase IR) |
0.941297 |