| SpectraBase Compound ID | 6dn4l1Z0Pc8 |
|---|---|
| InChI | InChI=1S/C13H16/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,2-5H2,1H3 |
| InChIKey | MDKGOJZZRHBMQU-UHFFFAOYSA-N |
| Mol Weight | 172.27 g/mol |
| Molecular Formula | C13H16 |
| Exact Mass | 172.125201 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | FLZKQJTMUKI |
|---|---|
| Name | 1-Phenyl-1-heptyne |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 172.125200515 u |
| Formula | C13H16 |
| InChI | InChI=1S/C13H16/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,2-5H2,1H3 |
| InChIKey | MDKGOJZZRHBMQU-UHFFFAOYSA-N |
| Molecular Weight | 172.271 g/mol |
| SMILES | C=1C(=CC=CC1)C#CCCCCC |
| Spectrum/Structure Validation Score (Raman) | 0.992079 |