NMRShiftDB - open nmr database on the web

Details

Spectral Data

Additional Data

Molecule	21130
Chemical name(s)	1-indanone
Chemical formula	C₉H₈O
Molecular weight	132.159
Number of double bond equivalents (DBEs)	6.0
Number of all rings, size of smallest set of smallest rings	3, 2
Canonical name(s)	O=C2c1ccccc1CC2 (SMILES) indan-1-one (IUPAC from ACD/Name) 1H-inden-1-one, 2,3-dihydro- (Index from ACD/Name) InChI=1/C9H8O/c10-9-6-5-7-3-1-... (truncated) (INChI) QNXSIUBBGPHDDE-UHFFFAOYAP (InChI Key)
CAS-Number	83-33-0
Additional information	NCI Database; Deposition in PubChem; Compound in PubChem; ChEBI; http://www.sciencesoft.net/1-indanone/index.html;
Molecule keywords
Spectrum	57742 Rating: 10
Type	13C
Measurement conditions
Temperature [K]	298
Solvent	Chloroform-D1 (CDCl3)
Field Strength [MHz]	100.6
Assignment Method	hmqc / hmbc
Literature
Additional comments	mzdiv854; Multiplicities generated automatically from H count
Additional information
Spectrum categories	ocmainz inhouse database

Spectrum	10064575 Rating: 10
Type	13C
Measurement conditions
Assignment Method	Unreported
Field Strength [MHz]	Unreported
Temperature [K]	Unreported
Solvent	Unreported
Literature
Additional comments	2306.MOL.2; Multiplicities generated automatically from H count
Additional information
Spectrum categories	ocmainz inhouse-2

Spectrum	57746 Rating: 10
Type	1H
Measurement conditions
Solvent	Chloroform-D1 (CDCl3)
Field Strength [MHz]	400
Assignment Method	Multiplicity edited HMQC
Temperature [K]	Unreported
Literature
Additional comments	We'd like to thank Heinz Kolshorn (University of Mainz, Germany) for this NMR data.
Additional information	http://www.sciencesoft.net/1-indanone/index.html
Spectrum categories