| SpectraBase Spectrum ID |
5MGQ6VClfnw |
| Name |
4-Ethynyltoluene |
| CAS Registry Number |
766-97-2 |
| Classification |
Chemical |
| Comments |
Spectrum verified by crosschecking against external libraries (four reference spectrum with similarity >= 99% found) |
| Copyright |
Copyright © 2024-2025 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
116.062600258 u |
| Formula |
C9H8 |
| InChI |
InChI=1S/C9H8/c1-3-9-6-4-8(2)5-7-9/h1,4-7H,2H3 |
| InChIKey |
KSZVOXHGCKKOLL-UHFFFAOYSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
116.163 g/mol |
| Nominal Mass |
116 u |
| Quality |
964 |
| Retention Index |
829 |
| SMILES |
C1(=CC=C(C=C1)C)C#C |
| SPLASH |
splash10-014i-2900000000-507402dc13672406baa5 |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
Benzene,1-ethynyl-4-methyl
1-Ethynyl-4-methylbenzene |
| Technique |
GC/MS |
| Wiley ID |
DD2024_021695 |
