| SpectraBase Compound ID | 3LYQ4n3rL6V |
|---|---|
| InChI | InChI=1S/C9H18/c1-5-6-7-9(4)8(2)3/h8H,4-7H2,1-3H3 |
| InChIKey | NJABDGXGZQHAJZ-UHFFFAOYSA-N |
| Mol Weight | 126.24 g/mol |
| Molecular Formula | C9H18 |
| Exact Mass | 126.140851 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 9ICB4xHeERa |
|---|---|
| Name | Heptane, 2-methyl-3-methylene- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 126.140850580 u |
| Formula | C9H18 |
| InChI | InChI=1S/C9H18/c1-5-6-7-9(4)8(2)3/h8H,4-7H2,1-3H3 |
| InChIKey | NJABDGXGZQHAJZ-UHFFFAOYSA-N |
| Molecular Weight | 126.243 g/mol |
| SMILES | C=C(C(C)C)CCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.958102 |