- NIST Chemistry Webbook This site provides chemical data for a wide variety of chemical substances. The database can be searched via chemical name, molecular formula, molecular structure, CAS registry number and chemical reaction.
- NMRShiftDB "NMRShiftDB is a NMR database (web database) for organic structures and their nuclear magnetic resonance (nmr) spectra. It allows for spectrum prediction (13C, 1H and other nuclei) as well as for searching spectra, structures and other properties. Last not least, it features peer-reviewed submission of datasets by its users."
- Sigma Aldrich Catalog Sigma Aldrich provides some spectra and chemical information for many of their chemical products. MSDS are also available.
Spectral Database for Organic Compounds, SDBS Spectra from Japan's National Institute of Advanced Industrial Science and Technology (AIST)
MS: ~ 24200 spectra updated
1H NMR: ~ 14800 spectra updated
13C NMR: ~ 13100 spectra updated
FT-IR: ~ 51600 spectra updated
Raman: ~ 3500 spectra
ESR: ~ 2500 spectra