| SpectraBase Compound ID | 7TJOQPD73mK |
|---|---|
| InChI | InChI=1S/C12H22O4/c1-4-7-10(12(14)16-3)8-5-6-9-11(13)15-2/h10H,4-9H2,1-3H3 |
| InChIKey | FTDNFRCIZCKCQR-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 | BOHW60XhhRN |
|---|---|
| Name | Heptanedioic acid, 2-propyl-, dimethyl 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(12(14)16-3)8-5-6-9-11(13)15-2/h10H,4-9H2,1-3H3 |
| InChIKey | FTDNFRCIZCKCQR-UHFFFAOYSA-N |
| Molecular Weight | 230.304 g/mol |
| SMILES | C(=O)(CCCCC(CCC)C(=O)OC)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.96186 |