| SpectraBase Spectrum ID |
6vrlEyH8Gn7 |
| Name |
3-Butylneothujol and 3-butylneoisothujol and 3-butylthujol |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
210.198365456 u |
| Formula |
C14H26O |
| InChI |
InChI=1S/C14H26O/c1-5-6-7-14(15)9-13(10(2)3)8-12(13)11(14)4/h10-12,15H,5-9H2,1-4H3/t11-,12?,13+,14-/m1/s1 |
| InChIKey |
WTNWLTJBRUJXJU-NIWMIYJQSA-N |
| Molecular Weight |
210.361 g/mol |
| SMILES |
[C@@]12(C([C@@](C)([C@@](C2)(O)CCCC)[H])C1)C(C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.937353 |
