| SpectraBase Compound ID | 83TVAU9lSmP |
|---|---|
| InChI | InChI=1S/C18H34O4/c1-5-10-16(6-2)22-18(20)13-8-7-12-17(19)21-14-9-11-15(3)4/h15-16H,5-14H2,1-4H3 |
| InChIKey | JXIKBAVULYIRDY-UHFFFAOYSA-N |
| Mol Weight | 314.5 g/mol |
| Molecular Formula | C18H34O4 |
| Exact Mass | 314.24571 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | IymUz1d1OFA |
|---|---|
| Name | Adipic acid, 3-hexyl isohexyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 314.245709571 u |
| Formula | C18H34O4 |
| InChI | InChI=1S/C18H34O4/c1-5-10-16(6-2)22-18(20)13-8-7-12-17(19)21-14-9-11-15(3)4/h15-16H,5-14H2,1-4H3 |
| InChIKey | JXIKBAVULYIRDY-UHFFFAOYSA-N |
| SMILES | C(C(OC(CC)CCC)=O)CCCC(OCCCC(C)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.836188 |