NMRShiftDB - open nmr database on the web

Details

Spectral Data

Additional Data

Molecule	10005716
Chemical name(s)	Anone; CYCLOHEXANONE; Cyclohexyl ketone; hytrol o; ketocyclohexane; Ketohexamethylene; nadone; oxocyclohexane; Pimelic ketone; sextone
Chemical formula	C₆H₁₀O
Molecular weight	98.143
Number of double bond equivalents (DBEs)	2.0
Number of all rings, size of smallest set of smallest rings	1, 1
Canonical name(s)	O=C1CCCCC1 (SMILES) cyclohexanone (IUPAC from ACD/Name) cyclohexanone (Index from ACD/Name) InChI=1/C6H10O/c7-6-4-2-1-3-5-... (truncated) (INChI) JHIVVAPYMSGYDF-UHFFFAOYAY (InChI Key)
CAS-Number	108-94-1
Additional information	NCI Database; Deposition in PubChem; Compound in PubChem; ChEBI;
Molecule keywords
Spectrum	20089660 Rating: 10
Type	13C
Measurement conditions
Assignment Method	Unknown
Temperature [K]	Unknown
Solvent	Unknown
Field Strength [MHz]	Unknown
Literature
Additional comments
Additional information
Spectrum categories	Speclib

Spectrum	10014070 Rating: 10
Type	13C
Measurement conditions
Solvent	Chloroform-D1 (CDCl3)
Field Strength [MHz]	23
Temperature [K]	313
Literature
Additional comments	DKFZ 'spektren' database: PROF. VOLZ, UNIVERSITAET KARLSRUHE/BRUKER, 13C DATA BANK, VOL.1/; #IR;I,IR 3673;#MS;M,API 0449; ; Multiplicities generated automatically from H count
Additional information
Spectrum categories	dkfz spektren database

Spectrum	10037707 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	6.MOL; Multiplicities generated automatically from H count
Additional information
Spectrum categories