SpectraBase Compound ID | 2SScEwxq3Ql |
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InChI | InChI=1S/C16H30O4/c1-4-7-10-13-19-15(17)11-8-9-12-16(18)20-14(5-2)6-3/h14H,4-13H2,1-3H3 |
InChIKey | BQNVNJZQJGDKOW-UHFFFAOYSA-N |
Mol Weight | 286.41 g/mol |
Molecular Formula | C16H30O4 |
Exact Mass | 286.214409 g/mol |
SpectraBase Spectrum ID | 3dErHS80AF2 |
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Name | Adipic acid, pentyl 3-pentyl ester |
Comments | Computed using SmartSpectra Model v1.42 |
Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 286.214409442 u |
Formula | C16H30O4 |
InChI | InChI=1S/C16H30O4/c1-4-7-10-13-19-15(17)11-8-9-12-16(18)20-14(5-2)6-3/h14H,4-13H2,1-3H3 |
InChIKey | BQNVNJZQJGDKOW-UHFFFAOYSA-N |
SMILES | C(CC(=O)OC(CC)CC)CCC(OCCCCC)=O |
Spectrum/Structure Validation Score (Vapor Phase IR) | 0.904849 |