| SpectraBase Compound ID | 9XZD9FVbhd7 |
|---|---|
| InChI | InChI=1S/C8H16/c1-5-7(3)8(4)6-2/h8H,3,5-6H2,1-2,4H3 |
| InChIKey | YXLCVBVDFKWWRW-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 | 4iRny8l4Q2X |
|---|---|
| Name | Hexane, 3-methyl-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/c1-5-7(3)8(4)6-2/h8H,3,5-6H2,1-2,4H3 |
| InChIKey | YXLCVBVDFKWWRW-UHFFFAOYSA-N |
| Molecular Weight | 112.216 g/mol |
| SMILES | CCC(C(CC)C)=C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.938158 |