| SpectraBase Compound ID | 2iqA9azOubO |
|---|---|
| InChI | InChI=1S/C13H16/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,2,5,7,10H2,1H3 |
| InChIKey | ZESYGCAGCCKBJY-UHFFFAOYSA-N |
| Mol Weight | 172.27 g/mol |
| Molecular Formula | C13H16 |
| Exact Mass | 172.125201 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 3SmYJOOHl8a |
|---|---|
| Name | Benzene, 4-heptynyl- |
| 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,2,5,7,10H2,1H3 |
| InChIKey | ZESYGCAGCCKBJY-UHFFFAOYSA-N |
| Molecular Weight | 172.271 g/mol |
| SMILES | C(CC1=CC=CC=C1)CC#CCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.903522 |