LibGuides: Organic Chemistry: CHEM 143C List

Physical Properties and Spectra Collections

All of the key databases for searching spectra and property data for Chem 143C. On the other pages you'll more organic chemistry resources.

Database	About	Locating Physical Properties and/or Spectra
SciFinder-n Registration for 1st time users	204 million substances indexed in the CAS Registry. Most with at least some property data (about 40 properties total), with spectra available for 983K compounds.	From the CAS Registry record, go to: "Experimental Properties" to see what's available. You'll either get the actual values or a note to "see full text" with a reference to the article or patent where that data was reported. "Experimental Spectra" to see what's available. you will either get a link to bring up an actual spectrum (print or save as image), or a "see full text" note to go to the article. You can search one or more properties (values, ranges, and > or <) to identify potential compounds that match your data.
Reaxys	Millions of substances, all with at least some property data. More than 500 property data fields, vs. the 40 in SciFinder.	In the substance record, go to:: "Physical Data" to open up the list, then to the property to get a list of values, conditions if available, and associated journal references. "Spectra" to see the list. You will not get the actual spectrum, but rather a description (spectrum, chemical shifts, bands) with conditions and the associated journal article reference. You can use the Query Builder to search on one or more properties (values, ranges, and > or <) to identify potential compounds.
CHEMnetBASE	Combined search platform for the Combined Chemical Dictionary, CRC Handbook of Chemistry and Physics, and Properties of Organic Compounds.	You can view the substance record from the individual databases. Combined Chemical Dictionary covers the most compounds (500K), while Properties of Organic Compounds has more property and spectra information (and abbreviations) but covers fewer compounds. Properties of Organic Compounds includes spectral peak data. You can search on properties by starting with the individual databases. To search on IR or mass spectral peaks, search Properties of Organic Compounds.
PubChem	Property database for more than 116 million small molecules, with properties compiled from hundreds of data sources.	From the compound record, check Multiple sections will include property data, but start with the actual "Chemical and Physical Properties." The "Spectral Information" section of the PubChem compound record. Includes IR, Mass, UV, and NMR. Data comes from several sources, including NIST/EPA/NIH Mass Spectral Library and Wiley/Bio-Rad's SpectraBase.
Knovel	Extensive collection of property data for compounds, extracted from a variety of handbooks and databases. Much of the data available in interactive tables and graphs for exporting.	Go to Property Search options: Material Property Search. Enter your compound, then check the property menu to the right and drag/drop the available properties you want to check. Chemical Materials Search (from the NIST Pure Compounds Database). Enter your compound, then scroll through the available properties.
SpectraBase (Bio-Rad)	Free spectra repository, with hundreds of thousands of spectra. C-NMR, H-NMR, IR, Raman, Mass, UV-Vis. Data may also appear in PubChem.	You can view the full spectra in SpectraBase, but free registration required (also some ads).
SDBS (Spectral Database for Organic Compounds)	Spectra for over 34K organic compounds	Search your compound to view any available spectra: MS, H-NMR, C-NMR, FT-IR. Images can be saved or copied, and you can search on peaks and shifts.
NIST Chemistry Webbook	Free database of chemical, with property data and spectra.	Heavy on thermochemical data. Gas chromatography data for 27K compounds. The 33K mass spectra and 16K IR spectra will appear in the record under "other data available."