Diethyl malonate
PubChem CID: 7761
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| Compound Synonyms | DIETHYL MALONATE, 105-53-3, Diethyl propanedioate, Ethyl malonate, Propanedioic acid, diethyl ester, Malonic ester, Carbethoxyacetic ester, Dicarbethoxymethane, Malonic acid, diethyl ester, 1,3-diethyl propanedioate, Ethyl propanedioate, Malonic acid diethyl ester, Ethyl methanedicarboxylate, Methanedicarboxylic acid, diethyl ester, Ethyl malonate (VAN), FEMA No. 2375, NSC 8864, EINECS 203-305-9, MFCD00009195, propanedioic acid diethyl ester, CCRIS 9480, UNII-53A58PA183, AI3-00656, NSC-8864, Propanedioic acid, 1,3-diethyl ester, 53A58PA183, DTXSID7021863, HSDB 8438, EC 203-305-9, NSC-136903, DTXCID701863, CAS-105-53-3, Malonic acid diethyl, dietyl malonate, malonic acid-diethylester, CH2(COOEt)2, Diethyl propanedioate, 9CI, SCHEMBL8636, ETHYL MALONATE [MI], WLN: 2OV1VO2, DIETHYL MALONATE [FCC], CHEMBL177114, DIETHYL MALONATE [FHFI], FEMA 2375, Diethyl malonate, >=98%, FG, NSC8864, CHEBI:167785, STR00319, Tox21_201362, Tox21_302931, BBL027742, BDBM50502172, Diethyl malonate, analytical standard, s6208, STL281878, AKOS000118957, CS-W020637, FD12154, Diethyl malonate, ReagentPlus(R), 99%, NCGC00249033-01, NCGC00256502-01, NCGC00258914-01, DB-051013, Diethyl malonate, purum, >=97.0% (GC), M0029, NS00001108, Diethyl malonate, puriss., >=99.0% (GC), EN300-19208, D78522, Diethyl malonate, Vetec(TM) reagent grade, 98%, Q27887610, F1908-0063, Z104473166, PROPANEDIOIC ACID,DIETHYL ESTER (MALONIC ACID,DIETHYL ESTER), InChI=1/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H, 203-305-9 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCOC=O)CC=O)OCC |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Diethyl malonate is a flavouring ingredient. It is a rather simple dicarboxylic acid, with two carboxyl groups close together in its molecule. In forming diethyl malonate from malonic acid, the hydroxyl group (-OH) on both of the carboxyl groups is replaced by an ethoxy group (-OEt, -OCH2CH3). The methylene group (-CH2-) in the middle of the malonic part of the diethyl malonate molecule is neighboured by two carbonyl groups (-C(=O)-). Diethyl malonate is found in alcoholic beverages such as wines, and in fruits such as guava, melon, concord grape, pineapple, blackberry. |
| Classyfire Subclass | Dicarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 125.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | diethyl propanedioate |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.0 |
| Superclass | Organic acids and derivatives |
| Subclass | Dicarboxylic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H12O4 |
| Inchi Key | IYXGSMUGOJNHAZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| State | Liquid |
| Synonyms | Carbethoxyacetic ester, Dicarbethoxymethane, Diethyl propanedioate, Diethyl propanedioate, 9CI, Ethyl malonate, Ethyl malonate (van), Ethyl methanedicarboxylate, Ethyl propanedioate, FEMA 2375, Malonate diethyl ester, Malonic acid diethyl ester, Malonic acid, diethyl ester, Malonic ester, Methanedicarboxylic acid, diethyl ester, Propanedioic acid, 1,3-diethyl ester, Propanedioic acid, diethyl ester, Diethyl malonic acid, Diethyl propanedioate, 9ci, 1,3-Diethyl propanedioic acid, Diethyl malonate, Diethylmalonate, diethyl malonate |
| Substituent Name | 1,3-dicarbonyl compound, Dicarboxylic acid or derivatives, Carboxylic acid ester, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Diethyl malonate |
| Kingdom | Organic compounds |
| Exact Mass | 160.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 160.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 160.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3 |
| Smiles | CCOC(=O)CC(=O)OCC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Dicarboxylic acids and derivatives |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Clinopodium Serpyllifolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9697994 - 2. Outgoing r'ship
FOUND_INto/from Mimusops Elengi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698425 - 3. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933