| SpectraBase Spectrum ID |
5AqsyJCmlUM |
| Name |
Caffeic acid 3ME |
| CAS Registry Number |
5396-64-5 |
| Classification |
Chemical |
| Comments |
Spectrum verified by crosschecking against external libraries (two 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 |
222.089208927 u |
| Formula |
C12H14O4 |
| InChI |
InChI=1S/C12H14O4/c1-14-10-6-4-9(8-11(10)15-2)5-7-12(13)16-3/h4-8H,1-3H3/b7-5+ |
| InChIKey |
JXRYDOZRPYFBKO-FNORWQNLSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
222.240 g/mol |
| Nominal Mass |
222 u |
| Quality |
890 |
| Retention Index |
1597 |
| SMILES |
C1(=C(C=CC(=C1)\C=C\C(OC)=O)OC)OC |
| SPLASH |
splash10-00di-6940000000-31b3f22b92195f58c4f1 |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
(E)-3-(3,4-Dihydroxyphenyl)prop-2-enoic acid |
| Technique |
GC/MS |
| Wiley ID |
DD2024_001021 |
