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Molecule	10016773
Chemical name(s)	pentane-2,4-dione
Chemical formula	C₅H₈O₂
Molecular weight	100.116
Number of double bond equivalents (DBEs)	2.0
Number of all rings, size of smallest set of smallest rings	0, 0
Canonical name(s)	O=C(C)CC(=O)C (SMILES) pentane-2,4-dione (IUPAC from ACD/Name) 2,4-pentanedione (Index from ACD/Name) InChI=1S/C5H8O2/c1-4(6)3-5(2)7... (truncated) (INChI) YRKCREAYFQTBPV-UHFFFAOYSA-N (InChI Key) InChI=1/C5H8O2/c1-4(6)3-5(2)7/... (truncated) (InChI with fixed H layer)
CAS-Number
Additional information	NCI Database; ChEBI; Links from Unichem: ChEMBL;PDBe (Protein Data Bank Europe);KEGG (Kyoto Encyclopedia of Genes and Genomes) Ligand;ChEBI (Chemical Entities of Biological Interest).;ZINC;eMolecules;IBM strategic IP insight platform and the... (truncated)
Molecule keywords
DOI
13C Spectrum	10038865 Rating: 10
Type	13C
Measurement conditions
Temperature [K]	Unreported
Solvent	Unreported
Field Strength [MHz]	Unreported
Assignment Method	Unreported
Literature	S. Berger; S. Braun; H.-O. Kalinowski: 13-C-NMR-Spektroskopie, New York: Thieme Verlag 1984.
Additional comments	1184.MOL; Multiplicities generated automatically from H count
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Type: 13C Unreported

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Atom No. ⇓	Mult.(coupling const.)	Meas. Shift	expt-0
1	Q	30.9	28.5
2	S	203.5	201.1
4	T	58.7	56.6
5	S	203.5	201.1
7	Q	30.9	28.5

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