| SpectraBase Spectrum ID |
8LHuywjVn4S |
| Name |
Thymoquinone |
| CAS Registry Number |
490-91-5 |
| Copyright |
Database Compilation Copyright © 2023-2024 John Wiley and Sons, Inc. Copyright © 2023-2024 John Wiley and Sons, Inc., Portions Copyright Wiley-VCH GmbH, Adams Library under license from Diablo Analytical. All Rights Reserved. |
| Exact Mass |
164.083729624 u |
| Formula |
C10H12O2 |
| InChI |
InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3 |
| InChIKey |
KEQHJBNSCLWCAE-UHFFFAOYSA-N |
| Molecular Weight |
164.204 g/mol |
| Number of Peaks |
50 |
| RI1 |
1250 |
| RI2 |
928 |
| SMILES |
C=1(C(C=C(C(C1)=O)C(C)C)=O)C |
| SPLASH |
splash10-01vo-9800000000-558a88f1b1a6808b8a3f |
| Sample Comments |
RI1: measured on SLB-5ms (Hydro)
RI2: measured on SLB-5ms (FAMEs)
RI3: measured on Supelcowax-10 (FAMEs)
RI4: measured on Supelcowax-10 (FAEEs)
RI5: measured on Equity-1 (Hydro) |
| Source of Spectrum |
Prof. L. Mondello (Chromaleont s.r.l./Univ. Messina, Italy) |
| Synonyms |
2,5-Cyclohexadiene-1,4-dione, 2-methyl-5-(1-methylethyl)- |
| Wiley ID |
LM_FFNSC3_1822 |
