Cas no 13706-89-3 (3,4-Heptanedione)
3,4-Heptanedione structure
Product Name:3,4-Heptanedione
3,4-Heptanedione Chemical and Physical Properties
Names and Identifiers
-
- 3,4-Heptanedione
- heptane-3,4-dione
- Einecs 237-242-3
- LBCCPKFTHIBIKU-UHFFFAOYSA-N
- SCHEMBL105956
- 4-heptaonone
- CHEBI:173490
- NS00024448
- Q27259850
- UNII-4K84DB0XPA
- DTXSID3065588
- FT-0729391
- 13706-89-3
- 4K84DB0XPA
-
- Inchi： 1S/C7H12O2/c1-3-5-7(9)6(8)4-2/h3-5H2,1-2H3
- InChI Key： LBCCPKFTHIBIKU-UHFFFAOYSA-N
- SMILES： O=C(C(CC)=O)CCC
Computed Properties
- Exact Mass: 128.08376
- Monoisotopic Mass: 128.084
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 9
- Rotatable Bond Count: 4
- Complexity: 116
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 34.1A^2
- XLogP3: 0.9
Experimental Properties
- Density: 0.926
- Boiling Point: 149.7°Cat760mmHg
- Flash Point: 45°C
- Refractive Index: 1.413
- PSA: 34.14
3,4-Heptanedione Related Literature
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1. 626. The synthesis and prototropic rearrangement of 4-hydroxyhept-5-en-3-oneE. A. Braude,C. J. Timmons J. Chem. Soc. 1953 3144
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2. Decomposition of α-diazo-ketones: the oxiren–oxocarbene equilibriumS. A. Matlin,P. G. Sammes J. Chem. Soc. Perkin Trans. 1 1972 2623
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3. Metal-catalysed oxidation of acetylenes and diazo-ketonesStephen A. Matlin,Peter G. Sammes J. Chem. Soc. Perkin Trans. 1 1973 2851
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4. Photoinduced reactions of chloranil with stilbene derivatives and α,β-unsaturated carbonyl compoundsJian-Hua Xu,Long-Cheng Wang,Jian-Wei Xu,Bao-Zhen Yan,Han-Cheng Yuan J. Chem. Soc. Perkin Trans. 1 1994 571
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5. AnionotropyE. A. Braude Q. Rev. Chem. Soc. 1950 4 404
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