Cas no 127116-16-9 (Pentanoic acid,3-methyl-4-oxo-, (R)- (9CI))
127116-16-9 structure
Product Name:Pentanoic acid,3-methyl-4-oxo-, (R)- (9CI)
CAS No:127116-16-9
MF:C6H10O3
MW:130.141802310944
CID:103239
Update Time:2024-02-28
Pentanoic acid,3-methyl-4-oxo-, (R)- (9CI) Chemical and Physical Properties
Names and Identifiers
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- Pentanoic acid,3-methyl-4-oxo-, (R)- (9CI)
- (R)-3-methyllevulinic acid
- Pentanoic acid, 3-methyl-4-oxo-, (R)- (9CI)
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- Inchi： 1S/C6H10O3/c1-4(5(2)7)3-6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m1/s1
- InChI Key： NFIWUVRBASXMGK-SCSAIBSYSA-N
- SMILES： C(O)(=O)C[C@@H](C)C(=O)C
Computed Properties
- Exact Mass: 130.063
- Monoisotopic Mass: 130.063
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 9
- Rotatable Bond Count: 3
- Complexity: 128
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 1
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 54.4A^2
Experimental Properties
- Density: 1.087±0.06 g/cm3(Predicted)
- Boiling Point: 241.5±0.0 °C(Predicted)
- PSA: 54.37
- LogP: 0.68620
- pka: 4.80±0.19(Predicted)
Pentanoic acid,3-methyl-4-oxo-, (R)- (9CI) Related Literature
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Jadwiga Frelek,Marcin Górecki,Marta ?aszcz,Agata Suszczyńska,Elemér Vass,Wojciech J. Szczepek Chem. Commun., 2012,48, 5295-5297
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2. Excimer emission and magnetoluminescence of radical-based zinc(ii) complexes doped in host crystals?Shojiro Kimura,Tetsuro Kusamoto Chem. Commun., 2020,56, 11195-11198
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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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Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
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Dongjia Han,Bing Xue,Juan Du,Tomohiro Miyatake,Hitoshi Tamiaki,Xin Xing,Wei Yuan,Yanyan Li Phys. Chem. Chem. Phys., 2016,18, 24252-24260
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