Cas no 86728-88-3 (Butanoic acid, 4-chloro-3-oxo-, hexyl ester)
86728-88-3 structure
Product Name:Butanoic acid, 4-chloro-3-oxo-, hexyl ester
CAS No:86728-88-3
MF:C10H17ClO3
MW:220.693182706833
CID:2809505
PubChem ID:11117587
Update Time:2025-04-21
Butanoic acid, 4-chloro-3-oxo-, hexyl ester Chemical and Physical Properties
Names and Identifiers
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- 86728-88-3
- DTXSID10455840
- SCHEMBL10778909
- Butanoic acid, 4-chloro-3-oxo-, hexyl ester
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- Inchi： 1S/C10H17ClO3/c1-2-3-4-5-6-14-10(13)7-9(12)8-11/h2-8H2,1H3
- InChI Key： FXIZPKTYZNWBEB-UHFFFAOYSA-N
- SMILES： ClCC(CC(=O)OCCCCCC)=O
Computed Properties
- Exact Mass: 220.0866221Da
- Monoisotopic Mass: 220.0866221Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 14
- Rotatable Bond Count: 9
- Complexity: 180
- 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
- XLogP3: 2.9
- Topological Polar Surface Area: 43.4?2
Butanoic acid, 4-chloro-3-oxo-, hexyl ester Related Literature
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Saeideh Mirfakhraei,Malak Hekmati,Fereshteh Hosseini Eshbala,Hojat Veisi New J. Chem., 2018,42, 1757-1761
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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
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Shaun D. Wong,Edward I. Solomon Dalton Trans., 2014,43, 17567-17577
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