Cas no 93273-34-8 (3-Butyloxane-2,6-dione)
3-Butyloxane-2,6-dione structure
Product Name:3-Butyloxane-2,6-dione
CAS No:93273-34-8
MF:C9H14O3
MW:170.205663204193
CID:2816766
PubChem ID:13462807
Update Time:2025-04-21
3-Butyloxane-2,6-dione Chemical and Physical Properties
Names and Identifiers
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- DTXSID90541432
- SCHEMBL2168812
- 93273-34-8
- 3-Butyloxane-2,6-dione
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- Inchi： 1S/C9H14O3/c1-2-3-4-7-5-6-8(10)12-9(7)11/h7H,2-6H2,1H3
- InChI Key： KDCXOEFSUDELNV-UHFFFAOYSA-N
- SMILES： O1C(CCC(C1=O)CCCC)=O
Computed Properties
- Exact Mass: 170.094294304Da
- Monoisotopic Mass: 170.094294304Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 12
- Rotatable Bond Count: 3
- Complexity: 186
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.9
- Topological Polar Surface Area: 43.4?2
3-Butyloxane-2,6-dione Related Literature
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Tengfei Yu,Yuehan Wu,Wei Li,Bin Li RSC Adv., 2014,4, 34134-34143
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Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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Guiying Zhang,Maosheng Cheng,Yanni Li,Keliang Liu,Lifeng Cai Chem. Commun., 2013,49, 11086-11088
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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Ivor Lon?ari? Phys. Chem. Chem. Phys., 2015,17, 9436-9445
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