| SpectraBase Spectrum ID |
AwBcbOk8T7C |
| Name |
(1R,3S,3aR,6S)-3,6,9-Trimethyl-1-(2-methylprop-1-en-1-yl)-8-(nitromethyl)-2,3,3a,4,5,6-hexahydro-1H-phenalene |
| Appearance |
Yellow highly viscous oil |
| Carrier Gas |
Hydrogen |
| Copyright |
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
327.219829176 u |
| Formula |
C21H29NO2 |
| GC Oven Program |
Oven temp 300 oC |
| InChI |
InChI=1S/C21H29NO2/c1-12(2)8-16-9-14(4)18-7-6-13(3)19-10-17(11-22(23)24)15(5)20(16)21(18)19/h8,10,13-14,16,18H,6-7,9,11H2,1-5H3/t13-,14-,16-,18+/m0/s1 |
| InChIKey |
GKBNLDLQSXDLRL-ILXVDBEPSA-N |
| Instrument Name |
Agilent GC6890-HP 5973 |
| Ionization Type |
EI |
| Literature Reference DOI |
10.1002/ejoc.202200058 |
| Molecular Weight |
327.468 g/mol |
| Optical Rotation |
[a]D20 = -136.6 (436 nm), -66.6 (546 nm), -56.2 (579 nm), -54.1 (589 nm) (0.45 g/100 ml in CHCl3) |
| Quality |
246 |
| SMILES |
C1=2[C@@]3(CC[C@](C)(C2C=C(C(C)=C1[C@](C[C@@]3(C)[H])(C=C(C)C)[H])C[N+]([O-])=O)[H])[H] |
| SPLASH |
splash10-001i-0190000000-141757d6a51a7e5a1968 |
| Source of Spectrum |
K1-2022-SM67-33 (DOI: 10.1002/ejoc.202200058) |
| Thin-Layer Chromatography |
0.2 (SiO2, cHex/EtOAc, 50:1) |
| Wiley ID |
1898694 |
