Cas no 13329-78-7 (2,4-Decanedione)
2,4-Decanedione structure
Product Name:2,4-Decanedione
CAS No:13329-78-7
MF:C10H18O2
MW:170.248723506927
CID:206521
PubChem ID:83349
Update Time:2025-04-19
2,4-Decanedione Chemical and Physical Properties
Names and Identifiers
-
- 2,4-Decanedione
- Decane-2,4-dione
- Einecs 236-379-6
- 1-Hexyl-1,3-butanedione
- AKOS040751498
- 13329-78-7
- starbld0041347
- SCHEMBL184565
- 4QA3UZ5A2H
- decane-7,9-dione
- DTXSID90158049
- NS00051077
- Acetylmethylhexyl ketone
-
- Inchi： 1S/C10H18O2/c1-3-4-5-6-7-10(12)8-9(2)11/h3-8H2,1-2H3
- InChI Key： WTVNFKVGGUWHQC-UHFFFAOYSA-N
- SMILES： O=C(CC(C)=O)CCCCCC
Computed Properties
- Exact Mass: 170.13068
- Monoisotopic Mass: 170.13068
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 12
- Rotatable Bond Count: 7
- Complexity: 150
- 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: 34.1
- XLogP3: 2.3
Experimental Properties
- Density: 0.9409 (rough estimate)
- Boiling Point: 239.9°C (rough estimate)
- Flash Point: 89.3°C
- Refractive Index: 1.4494 (estimate)
2,4-Decanedione Related Literature
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Francesca Olimpieri,Maria Cristina Bellucci,Tommaso Marcelli,Alessandro Volonterio Org. Biomol. Chem. 2012 10 9538
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James P. Holt-Martyn,Anthony Tumber,Mohammed Z. Rahman,Kerstin Lippl,William Figg,Michael A. McDonough,Rasheduzzaman Chowdhury,Christopher J. Schofield Med. Chem. Commun. 2019 10 500
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Kristina Gak Simi?,Ivana ?or?evi?,Anita Lazi?,Lidija Radovanovi?,Marija Petkovi?-Benazzouz,Jelena Rogan,Nemanja Tri?ovi?,Goran Janji? CrystEngComm 2021 23 2606
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4. Autoxidation of nonane and decane: a product studyAndré Goosen,David H. Morgan J. Chem. Soc. Perkin Trans. 2 1994 557
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Anita Lazi?,Lidija Radovanovi?,Kristina Gak Simi?,Jelena Rogan,Goran Janji?,Nemanja Tri?ovi?,Ivana ?or?evi? CrystEngComm 2022 24 4106
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