Cas no 58809-99-7 (Propanedioic acid, methyl(3-methyl-4-nitrophenyl)-, diethyl ester)
58809-99-7 structure
Product Name:Propanedioic acid, methyl(3-methyl-4-nitrophenyl)-, diethyl ester
CAS No:58809-99-7
MF:C15H19NO6
MW:309.31446480751
CID:340819
PubChem ID:12854243
Update Time:2025-04-19
Propanedioic acid, methyl(3-methyl-4-nitrophenyl)-, diethyl ester Chemical and Physical Properties
Names and Identifiers
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- Propanedioic acid, methyl(3-methyl-4-nitrophenyl)-, diethyl ester
- diethyl 2-methyl-2-(3-methyl-4-nitrophenyl)propanedioate
- 58809-99-7
- DTXSID50511530
- Diethyl methyl(3-methyl-4-nitrophenyl)propanedioate
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- Inchi： 1S/C15H19NO6/c1-5-21-13(17)15(4,14(18)22-6-2)11-7-8-12(16(19)20)10(3)9-11/h7-9H,5-6H2,1-4H3
- InChI Key： MDXZGRYKUYTRRN-UHFFFAOYSA-N
- SMILES： O(CC)C(C(C(=O)OCC)(C)C1C=CC(=C(C)C=1)[N+](=O)[O-])=O
Computed Properties
- Exact Mass: 309.12127
- Monoisotopic Mass: 309.12123733g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 22
- Rotatable Bond Count: 7
- Complexity: 412
- 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: 3.1
- Topological Polar Surface Area: 98.4?2
Experimental Properties
- PSA: 95.74
Propanedioic acid, methyl(3-methyl-4-nitrophenyl)-, diethyl ester Related Literature
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J. Matthew Kurley,Phillip W. Halstenberg,Abbey McAlister,Stephen Raiman,Richard T. Mayes RSC Adv., 2019,9, 25602-25608
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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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Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
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4. Fatty acid eutectic mixtures and derivatives from non-edible animal fat as phase change materials?Pau Gallart-Sirvent,Marc Martín,Gemma Villorbina,Mercè Balcells,Aran Solé,Luisa F. Cabeza,Ramon Canela-Garayoa RSC Adv., 2017,7, 24133-24139
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Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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