Cas no 152419-49-3 (Pentanoic acid,3-methyl-4-oxo-, (S)- (9CI))
152419-49-3 structure
Product Name:Pentanoic acid,3-methyl-4-oxo-, (S)- (9CI)
CAS No:152419-49-3
MF:C6H10O3
MW:130.141802310944
CID:99254
PubChem ID:12576879
Update Time:2025-04-18
Pentanoic acid,3-methyl-4-oxo-, (S)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Pentanoic acid, 3-methyl-4-oxo-, (S)- (9CI)
- Pentanoic acid,3-methyl-4-oxo-,(S)-(9ci)
- SCHEMBL16574606
- (3S)-3-Methyl-4-oxopentanoic acid
- 152419-49-3
- Pentanoic acid,3-methyl-4-oxo-, (S)- (9CI)
-
- Inchi： 1S/C6H10O3/c1-4(5(2)7)3-6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1
- InChI Key： NFIWUVRBASXMGK-BYPYZUCNSA-N
- SMILES： O=C(C)[C@@H](C)CC(=O)O
Computed Properties
- Exact Mass: 130.063
- Monoisotopic Mass: 130.062994177g/mol
- 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
- XLogP3: 0
- Topological Polar Surface Area: 54.4?2
Experimental Properties
- PSA: 54.37
Pentanoic acid,3-methyl-4-oxo-, (S)- (9CI) Related Literature
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Adeline Huiling Loo,Alessandra Bonanni,Martin Pumera Analyst, 2013,138, 467-471
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Cheng Fang,Jinjian Wu,Zahra Sobhani,Md. Al Amin,Youhong Tang Anal. Methods, 2019,11, 163-170
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Luis Miguel Azofra,Douglas R. MacFarlane,Chenghua Sun Chem. Commun., 2016,52, 3548-3551
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Xiang Liu,Qian Sun,A. B. Djuri?i?,Maohai Xie,Baohu Dai,Jinyao Tang,Charles Surya,Changzhong Liao,Kaimin Shih RSC Adv., 2015,5, 100783-100789
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Juan J. Sánchez,Miguel López-Haro,Juan C. Hernández-Garrido,Ginesa Blanco,Miguel A. Cauqui,José M. Rodríguez-Izquierdo,José A. Pérez-Omil,José J. Calvino,María P. Yeste J. Mater. Chem. A, 2019,7, 8993-9003
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