| SpectraBase Spectrum ID |
5XGZJjjzTbE |
| Name |
beta-Caryophyllene |
| CAS Registry Number |
87-44-5 |
| Classification |
Bicyclic sesquiterpene |
| Comments |
Spectrum verified by crosschecking against external libraries (one reference spectrum with similarity >= 99% found); Spectrum verified by independent measurements in external laboratories |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
204.187800773 u |
| Formula |
C15H24 |
| InChI |
InChI=1S/C15H24/c1-11-6-5-7-14-13(10-15(14,3)4)12(2)9-8-11/h8,13-14H,2,5-7,9-10H2,1,3-4H3/b11-8+/t13-,14-/m1/s1 |
| InChIKey |
UNUJYATUCIYPLH-DVFZLIDBSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
204.357 g/mol |
| Nominal Mass |
204 u |
| Quality |
989 |
| Retention Index |
1519 |
| SMILES |
[C@@]12([C@](C(C2)(C)C)(CCC\C(=C\CC1=C)C)[H])[H] |
| SPLASH |
splash10-0006-9600000000-bc04f0f15fa005ee4daa |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
4,11,11-trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene |
| Technique |
GC/MS |
| Wiley ID |
DD2024_006874 |
