Cas no 541-07-1 (Pentanoic acid,3-hydroxy-3-methyl-5-oxo-)
541-07-1 structure
Product Name:Pentanoic acid,3-hydroxy-3-methyl-5-oxo-
Pentanoic acid,3-hydroxy-3-methyl-5-oxo- Chemical and Physical Properties
Names and Identifiers
-
- Pentanoic acid,3-hydroxy-3-methyl-5-oxo-
- 3-hydroxy-3-methyl-5-oxopentanoic acid
- mevaldic acid
- SCHEMBL543210
- CHEBI:17646
- Q27102498
- MEVALDATE, (+/-)-
- (3RS)-MEVALDATE
- Pentanoic acid, 3-hydroxy-3-methyl-5-oxo-
- MEVALDIC ACID [MI]
- T76J110U2N
- AKOS006379791
- 541-07-1
- 3-Hydroxy-3-methylglutaraldehydic acid
- UNII-T76J110U2N
- .BETA.,.DELTA.-DIHYDROXY-.BETA.-METHYL-.DELTA.-VALEROLACTONE
-
- Inchi： 1S/C6H10O4/c1-6(10,2-3-7)4-5(8)9/h3,10H,2,4H2,1H3,(H,8,9)
- InChI Key： CWCYSIIDJAVQSK-UHFFFAOYSA-N
- SMILES： OC(C)(CC=O)CC(=O)O
Computed Properties
- Exact Mass: 146.0579
- Monoisotopic Mass: 146.057909
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 10
- Rotatable Bond Count: 4
- Complexity: 143
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 74.6
- XLogP3: -1.3
Experimental Properties
- Density: 1.248
- Boiling Point: 324°Cat760mmHg
- Flash Point: 164°C
- Refractive Index: 1.477
- PSA: 74.6
Pentanoic acid,3-hydroxy-3-methyl-5-oxo- Related Literature
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Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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Joseph W. Bennett,Diamond T. Jones,Blake G. Hudson,Joshua Melendez-Rivera,Robert J. Hamers,Sara E. Mason Environ. Sci.: Nano, 2020,7, 1642-1651
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
-
Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
-
Albertus D. Handoko,Khoong Hong Khoo,Teck Leong Tan,Hongmei Jin,Zhi Wei Seh J. Mater. Chem. A, 2018,6, 21885-21890
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