Cas no 61261-67-4 (Butanoic acid, 3-oxo-, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester)
61261-67-4 structure
Product Name:Butanoic acid, 3-oxo-, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester
CAS No:61261-67-4
MF:C9H16O6
MW:220.219743728638
CID:486746
PubChem ID:71397677
Update Time:2025-04-19
Butanoic acid, 3-oxo-, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester Chemical and Physical Properties
Names and Identifiers
-
- Butanoic acid, 3-oxo-, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester
- [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 3-oxobutanoate
- DTXSID80819152
- 61261-67-4
- 3-Hydroxy-2,2-bis(hydroxymethyl)propyl 3-oxobutanoate
- SCHEMBL9571839
-
- Inchi： 1S/C9H16O6/c1-7(13)2-8(14)15-6-9(3-10,4-11)5-12/h10-12H,2-6H2,1H3
- InChI Key： PFXZYTRETUHDEC-UHFFFAOYSA-N
- SMILES： O(C(CC(C)=O)=O)CC(CO)(CO)CO
Computed Properties
- Exact Mass: 220.09468
- Monoisotopic Mass: 220.09468823g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 15
- Rotatable Bond Count: 8
- Complexity: 212
- 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: -2.1
- Topological Polar Surface Area: 104?2
Experimental Properties
- PSA: 104.06
Butanoic acid, 3-oxo-, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester Related Literature
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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Yukiya Kitayama Polym. Chem., 2014,5, 2784-2792
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Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
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Aloke Das,K. K. Mahato,Chayan K. Nandi,Tapas Chakraborty,Shridhar R. Gadre,Nikhil A. Gokhale Phys. Chem. Chem. Phys., 2002,4, 2162-2168
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Zhizhen Lai,Mo Zhang,Jinyu Zhou,Tianjing Chen,Dan Li,Xuejing Shen,Jia Liu,Jiang Zhou,Zhili Li Analyst, 2021,146, 4261-4267
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