Cas no 18688-70-5 (Octanoic acid, 4-oxo-, butyl ester)
18688-70-5 structure
Product Name:Octanoic acid, 4-oxo-, butyl ester
CAS No:18688-70-5
MF:C12H22O3
MW:214.301284313202
CID:2785452
Update Time:2023-08-07
Octanoic acid, 4-oxo-, butyl ester Chemical and Physical Properties
Names and Identifiers
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- 4-oxo-octanoic acid butyl ester
- Octanoic acid, 4-oxo-, butyl ester
- 4-Oxooctanoic acid butyl ester
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- Inchi： 1S/C12H22O3/c1-3-5-7-11(13)8-9-12(14)15-10-6-4-2/h3-10H2,1-2H3
- InChI Key： KKBGDUHCGSAMPK-UHFFFAOYSA-N
- SMILES： O(C(CCC(CCCC)=O)=O)CCCC
Computed Properties
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 15
- Rotatable Bond Count: 10
- Complexity: 187
- XLogP3: 2.3
- Topological Polar Surface Area: 43.4
Octanoic acid, 4-oxo-, butyl ester Related Literature
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J. Matthew Kurley,Phillip W. Halstenberg,Abbey McAlister,Stephen Raiman,Richard T. Mayes RSC Adv., 2019,9, 25602-25608
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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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Liao Xiaoqing,Li Ruiyi,Li Zaijun,Sun Xiulan,Wang Zhouping,Liu Junkang New J. Chem., 2015,39, 5240-5248
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Joseph H. Bisesi,Tara Sabo-Attwood Environ. Sci.: Nano, 2014,1, 574-583
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