| SpectraBase Compound ID | 6vK8sgYNvXh |
|---|---|
| InChI | InChI=1S/C8H16/c1-4-6-8(3)7-5-2/h3-7H2,1-2H3 |
| InChIKey | FYUUBXZYRPRIHC-UHFFFAOYSA-N |
| Mol Weight | 112.22 g/mol |
| Molecular Formula | C8H16 |
| Exact Mass | 112.125201 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | Lxi0aL3kejP |
|---|---|
| Name | Heptane, 4-methylene- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 112.125200515 u |
| Formula | C8H16 |
| InChI | InChI=1S/C8H16/c1-4-6-8(3)7-5-2/h3-7H2,1-2H3 |
| InChIKey | FYUUBXZYRPRIHC-UHFFFAOYSA-N |
| Molecular Weight | 112.216 g/mol |
| SMILES | C(C(CCC)=C)CC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.963906 |