| SpectraBase Compound ID | 6Var1AG4kPQ |
|---|---|
| InChI | InChI=1S/C7H16O2/c1-2-3-4-5-7(9)6-8/h7-9H,2-6H2,1H3/t7-/m0/s1 |
| InChIKey | GCXZDAKFJKCPGK-ZETCQYMHSA-N |
| Mol Weight | 132.2 g/mol |
| Molecular Formula | C7H16O2 |
| Exact Mass | 132.11503 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 5n6FL94dT1I |
|---|---|
| Name | (2S)-Heptanediol |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 132.115029753 u |
| Formula | C7H16O2 |
| InChI | InChI=1S/C7H16O2/c1-2-3-4-5-7(9)6-8/h7-9H,2-6H2,1H3/t7-/m0/s1 |
| InChIKey | GCXZDAKFJKCPGK-ZETCQYMHSA-N |
| Molecular Weight | 132.203 g/mol |
| SMILES | [C@](O)(CO)(CCCCC)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.937994 |