Cas no 53561-63-0 (Diethyl 2-(2,2-dimethylpropyl)propanedioate)
53561-63-0 structure
Product Name:Diethyl 2-(2,2-dimethylpropyl)propanedioate
CAS No:53561-63-0
MF:C12H22O4
MW:230.300684452057
CID:1583370
PubChem ID:250882
Update Time:2025-04-21
Diethyl 2-(2,2-dimethylpropyl)propanedioate Chemical and Physical Properties
Names and Identifiers
-
- Diethyl 2-(2,2-dimethylpropyl)propanedioate
- AC1L5IMB
- diethyl (2,2-dimethylpropyl)malonate
- CTK4J8380
- NSC70865
- diethyl(2,2-dimethylpropyl)propanedioate
- AC1Q63TO
- AR-1I4852
- neopentyl-malonic acid diethyl ester
- Diethylneopentylmalonat
- Neopentyl-malonsaeure-diaethylester
- AG-J-32234
- AC1L5IMB; diethyl (2,2-dimethylpropyl)malonate; CTK4J8380; NSC70865; diethyl(2,2-dimethylpropyl)propanedioate; AC1Q63TO; AR-1I4852; neopentyl-malonic acid diethyl ester; Diethylneopentylmalonat; Neopentyl-malonsaeure-diaethylester; AG-J-32234;
- 53561-63-0
- SCHEMBL9205786
- LPTRPYKRNYNINY-UHFFFAOYSA-N
- Diethyl 2-neopentylmalonate
- NSC-70865
- DTXSID40290746
-
- Inchi： 1S/C12H22O4/c1-6-15-10(13)9(8-12(3,4)5)11(14)16-7-2/h9H,6-8H2,1-5H3
- InChI Key： LPTRPYKRNYNINY-UHFFFAOYSA-N
- SMILES： O(CC)C(C(C(=O)OCC)CC(C)(C)C)=O
Computed Properties
- Exact Mass: 230.15186
- Monoisotopic Mass: 230.15180918g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 16
- Rotatable Bond Count: 8
- Complexity: 222
- 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: 3
- Topological Polar Surface Area: 52.6?2
Experimental Properties
- PSA: 52.6
- LogP: 2.16500
Diethyl 2-(2,2-dimethylpropyl)propanedioate Related Literature
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Saeideh Mirfakhraei,Malak Hekmati,Fereshteh Hosseini Eshbala,Hojat Veisi New J. Chem., 2018,42, 1757-1761
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Helga Garcia,Rui Ferreira,Marija Petkovic,Jamie L. Ferguson,Maria C. Leit?o,H. Q. Nimal Gunaratne,Luís Paulo N. Rebelo Green Chem., 2010,12, 367-369
-
Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
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Byungho Lim,Jaewon Jin,Jin Yoo,Seung Yong Han,Kyeongyeol Kim,Sungah Kang,Nojin Park,Sang Moon Lee,Hae Jin Kim,Seung Uk Son Chem. Commun., 2014,50, 7723-7726
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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