| SpectraBase Compound ID | 5FZilypAuap |
|---|---|
| InChI | InChI=1S/C13H16/c1-3-5-6-7-13-10-8-12(4-2)9-11-13/h2,8-11H,3,5-7H2,1H3 |
| InChIKey | APGNXGIUUTWIRE-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 | 306G1i4JSVs |
|---|---|
| Name | 1-Ethynyl-4-pentylbenzene |
| 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/c1-3-5-6-7-13-10-8-12(4-2)9-11-13/h2,8-11H,3,5-7H2,1H3 |
| InChIKey | APGNXGIUUTWIRE-UHFFFAOYSA-N |
| Molecular Weight | 172.271 g/mol |
| SMILES | C(#C)C1=CC=C(C=C1)CCCCC |
| Spectrum/Structure Validation Score (Raman) | 0.989422 |