NMRShiftDB - open nmr database on the web

Details

Spectral Data

Additional Data

Molecule	10005704
Chemical name(s)	benzylamine
Chemical formula	C₇H₉N
Molecular weight	107.153
Number of double bond equivalents (DBEs)	4.0
Number of all rings, size of smallest set of smallest rings	1, 1
Canonical name(s)	NCc1ccccc1 (SMILES) phenylmethanamine (Autonom) 1-phenylmethanamine (IUPAC from ACD/Name) benzenemethanamine (Index from ACD/Name) InChI=1/C7H9N/c8-6-7-4-2-1-3-5... (truncated) (INChI) WGQKYBSKWIADBV-UHFFFAOYAL (InChI Key)
CAS-Number	100-46-9
Additional information	http://file:///usr/local/public_html/benzylamine/index.html; ChEBI;
Molecule keywords
Spectrum	10039077 Rating: 10
Type	13C
Measurement conditions
Assignment Method	Unreported
Field Strength [MHz]	Unreported
Temperature [K]	Unreported
Solvent	Unreported
Literature	S. Berger;S. Braun;H.-O. Kalinowski: 13-C-NMR-Spektroskopie, New York: Thieme Verlag 1984.
Additional comments	1396.MOL; Multiplicities generated automatically from H count
Additional information
Spectrum categories

Spectrum	10014058 Rating: 10
Type	13C
Measurement conditions
Solvent	Chloroform-D1 (CDCl3)
Field Strength [MHz]	23
Temperature [K]	313
Literature
Additional comments	DKFZ 'spektren' database: BRUKER, 13C DATA BANK, VOL.1/; ; Multiplicities generated automatically from H count
Additional information
Spectrum categories	dkfz spektren database

Spectrum	10014651 Rating: 10
Type	13C
Measurement conditions
Temperature [K]	298
Solvent	TETRACHLORO-METHANE (CCl4)
Field Strength [MHz]	Unreported
Literature
Additional comments	DKFZ 'spektren' database: TMS/; No temperature information available, assumed 298 K.
Additional information
Spectrum categories	dkfz spektren database

Spectrum	10143601 Rating: 10
Type	1H
Measurement conditions
Assignment Method	1D shift positions
Solvent	Chloroform-D1 (CDCl3)
Field Strength [MHz]	300
Temperature [K]	Unreported
Literature
Additional comments
Additional information	http://file:///usr/local/public_html/benzylamine/index.html
Spectrum categories