2,4-Heptanedione

Formula: C₇H₁₂O₂
Molecular weight: 128.1690
IUPAC Standard InChI: InChI=1S/C7H12O2/c1-3-4-7(9)5-6(2)8/h3-5H2,1-2H3
IUPAC Standard InChIKey: ILPNRWUGFSPGAA-UHFFFAOYSA-N
CAS Registry Number: 7307-02-0
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Other names: Butanoylacetone; Butyrylacetone; heptane-2,4-dione
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Other data available:
- Phase change data
- Mass spectrum (electron ionization)
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Gas Chromatography

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Column type	Active phase	Temperature (C)	I	Reference	Comment
Capillary	DB-5	130.	977.42	Mijin and Antonovic, 2004	60. m/0.321 mm/0.25 μm, N2
Capillary	DB-5	150.	982.81	Mijin and Antonovic, 2004	60. m/0.321 mm/0.25 μm, N2
Capillary	DB-5	170.	983.82	Mijin and Antonovic, 2004	60. m/0.321 mm/0.25 μm, N2
Capillary	DB-5	190.	991.08	Mijin and Antonovic, 2004	60. m/0.321 mm/0.25 μm, N2

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Mijin and Antonovic, 2004
Mijin, D.Z.; Antonovic, D.G., Temperature dependence of the Kovats retention indices for alkyl 1,3-diketones on a DB-5 capillary column, J. Serb. Chem. Soc., 2004, 69, 10, 759-767, https://doi.org/10.2298/JSC0410759M . [all data]

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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