| SpectraBase Spectrum ID |
5PK4uRqEtpS |
| Name |
(S)-4-(3-hydroxy-3-isopropyl-2,4-dimethylpentyl)benzonitrile |
| Appearance |
Colorless oil |
| Copyright |
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula |
C17H25NO |
| InChI |
InChI=1S/C17H25NO/c1-12(2)17(19,13(3)4)14(5)10-15-6-8-16(11-18)9-7-15/h6-9,12-14,19H,10H2,1-5H3/t14-/m0/s1 |
| InChIKey |
QWHBESHXFMWBKF-AWEZNQCLSA-N |
| Instrument Name |
FINNIGAN MAT 95Q |
| Ionization Type |
EI |
| Literature Reference DOI |
10.1002/anie.202214377 |
| Molecular Weight |
259.393 g/mol |
| Optical Rotation |
[a]D20 = -22.7 (c = 0.93, CHCl3) |
| Quality |
131 |
| Reported Formula |
C17H25NO |
| SMILES |
OC([C@](CC1=CC=C(C#N)C=C1)(C)[H])(C(C)C)C(C)C |
| SPLASH |
splash10-01bc-1900000000-6400ae216e6b31490a67 |
| Sample Comments |
95% ee |
| Source of Spectrum |
ACI-62-SM72-(S)-4q (DOI: 10.1002/anie.202214377) |
| Wiley ID |
1908245 |
