| SpectraBase Compound ID | 2ek3no86d3X |
|---|---|
| InChI | InChI=1S/C12H22O4/c1-4-7-10(6-3)16-12(14)9-11(13)15-8-5-2/h10H,4-9H2,1-3H3 |
| InChIKey | LDTBLYPPJNBKMS-UHFFFAOYSA-N |
| Mol Weight | 230.3 g/mol |
| Molecular Formula | C12H22O4 |
| Exact Mass | 230.151809 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | CSiHOTQIc1R |
|---|---|
| Name | Malonic acid, 3-hexyl propyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 230.151809184 u |
| Formula | C12H22O4 |
| InChI | InChI=1S/C12H22O4/c1-4-7-10(6-3)16-12(14)9-11(13)15-8-5-2/h10H,4-9H2,1-3H3 |
| InChIKey | LDTBLYPPJNBKMS-UHFFFAOYSA-N |
| Molecular Weight | 230.304 g/mol |
| SMILES | C(OC(CC)CCC)(CC(OCCC)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.989316 |