Chemistry Resources: Spectra

Electronic version of the Atlas of Spectral... Searchable by name or chemical property, and with the proper structure-drawing plugin, by substructure. The electronic version gives spectral peaks, but not always the Sadtler cross-references.

Includes basic physical data, cross-references to Beilstein, Merck and Fieser, and safety information. Arranged alphabetically, with indexes by molecular formula and CAS Registry Number. Note that in both print and online versions, a single compound may appear in a number of different product records, usually representing various grades of purity. Note also, physical property data is usually only listed for the highest grade version of a given compound.

This site, from the National Institute of Materials and Chemical Research in Japan, contains full spectra and, in many cases, peak assignments for about 31,000 compounds, including about 21,800 mass spectra, 12,000 13C NMR, 13,900 proton NMR, 49,000 IR, 3,500 Raman and 2,000 ESR spectra. The database is searchable by compound name, CAS Registry Number, molecular formula and NMR or IR peaks. The database is free to the public, but users are asked to download no more than 50 spectra per day.

Among other data, NIST Chemistry Webbook has IR spectra for over 16,000 compounds, mass spectra for over 15,000 compounds, UV/visible spectra for over 400 compounds and electronic and vibrational spectra for over 4000 compounds which may be searched in a variety of ways, displayed and printed. Note that the variety of data available here is growing; well-worth checking for a wide variety of data.