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Details
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Spectral Data
Additional Data
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Molecule
10016773
Chemical name(s)
pentane-2,4-dione
Chemical formula
C
5
H
8
O
2
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
Additional information
Spectrum categories
Spectral Data
Additional Data
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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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