Cas no 31096-04-5 (Diethyl 1,3-acetonedicarboxylate)
31096-04-5 structure
Product Name:Diethyl 1,3-acetonedicarboxylate
CAS No:31096-04-5
MF:C9H14O5
MW:202.204463481903
CID:2654002
Update Time:2023-08-07
Diethyl 1,3-acetonedicarboxylate Chemical and Physical Properties
Names and Identifiers
-
- Diethyl 1,3-acetonedicarboxylate
- Diethyl 3-oxopentanedioate
- Diethyl 3-oxoglutarate
- Pentanedioic acid, 3-oxo-, diethyl ester
- 1,5-diethyl 3-oxopentanedioate
- Ethyl acetonedicarboxylate
- Ethyl 3-oxoglutarate
- Diethyl acetonedicarboxylate
- Diethyl acetone-1,3-dicarboxylate
- Diethyl acetone dicarboxylate
- 3-Oxopentanedioic acid diethyl ester
- Diethyl 1,3-acetone dicarboxylate
- 3-Oxoglutaric acid, diethyl ester
- Acetonedicarboxylic acid diethyl ester
- Pentanedioic acid, 3-oxo-, 1,
-
- Inchi： 1S/C9H14O5/c1-3-13-8(11)5-7(10)6-9(12)14-4-2/h3-6H2,1-2H3
- InChI Key： ZSANYRMTSBBUCA-UHFFFAOYSA-N
- SMILES： O(CC)C(CC(CC(=O)OCC)=O)=O
Computed Properties
- Exact Mass: 202.084
- Monoisotopic Mass: 202.084
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 14
- Rotatable Bond Count: 8
- Complexity: 199
- 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
- Topological Polar Surface Area: 69.7
Experimental Properties
- Color/Form: Colorless and oily liquid
- Density: 1.116
- Boiling Point: 250°Cat760mmHg
- Flash Point: 86.1°C
- Refractive Index: 1.438-1.442
Diethyl 1,3-acetonedicarboxylate Related Literature
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Supaporn Sawadjoon,Joseph S. M. Samec Org. Biomol. Chem., 2011,9, 2548-2554
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Michael Kappl,Paul M. Young,Daniela Traini,Sanyog Jain RSC Adv., 2016,6, 25789-25798
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Philipp Traber,Stephan Kupfer,Stefanie Gr?fe,Isabelle Baussanne,Martine Demeunynck,Jean-Marie Mouesca,Serge Gambarelli,Vincent Artero,Murielle Chavarot-Kerlidou Chem. Sci., 2018,9, 4152-4159
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Bidou Wang,Xifeng Chen Analyst, 2014,139, 5695-5699
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