| SpectraBase Compound ID | 1k5xVmWOy1K |
|---|---|
| InChI | InChI=1S/C18H34O4/c1-4-7-9-10-11-12-14-21-17(19)15-18(20)22-16(6-3)13-8-5-2/h16H,4-15H2,1-3H3 |
| InChIKey | XKMLSFFRMJFQMF-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 | DO2AFH6oG1g |
|---|---|
| Name | Malonic acid, 3-heptyl octyl 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/c1-4-7-9-10-11-12-14-21-17(19)15-18(20)22-16(6-3)13-8-5-2/h16H,4-15H2,1-3H3 |
| InChIKey | XKMLSFFRMJFQMF-UHFFFAOYSA-N |
| SMILES | C(OC(CC)CCCC)(CC(OCCCCCCCC)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.906962 |