| SpectraBase Spectrum ID |
2p2b6kZmqLg |
| Name |
Scopoletin |
| CAS Registry Number |
92-61-5 |
| Classification |
Tonka bean ingredient |
| 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 |
192.042258734 u |
| Formula |
C10H8O4 |
| InChI |
InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 |
| InChIKey |
RODXRVNMMDRFIK-UHFFFAOYSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
192.170 g/mol |
| Nominal Mass |
192 u |
| Quality |
946 |
| Retention Index |
1428 |
| SMILES |
OC1=C(C=C2C(=C1)OC(C=C2)=O)OC |
| SPLASH |
splash10-002f-3900000000-ddd778a81dfec1cb0cd8 |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
7-Hydroxy-6-methoxy-2H-1-benzopyran-2-one
7-Hydroxy-6-methoxy-2H-chromen-2-one |
| Technique |
GC/MS |
| Wiley ID |
DD2024_031255 |
