Basic information
- CAS
62391-98-4- Standard SMILES
CCCC(C(=O)OCC)(C(=O)OCC)C(C)C- InChIKey
OFOXHBRNNXYCMV-UHFFFAOYSA-N- Molecular formula
- C13H24O4
- Average molar mass
- 244.33 g/mol
- Monoisotopic mass
- 244.16745925
Names & identifiers
- Preferred name
- Diethyl 2-isopropyl-2-propylmalonate
- IUPAC
- diethyl 2-propan-2-yl-2-propylpropanedioate
- English name
- Valproic acid Impurity(244Da)
- Molecular formula
- C13H24O4
- Molecular weight
- 244.33
Names & synonyms
62391-98-4Diethyl 2-isopropyl-2-propylmalonateDTXSID20344756RefChem:337837DTXCID80295831diethyl 2-propan-2-yl-2-propylpropanedioate2-(1-Methylethyl)-2-propylpropanedioic Acid 1,3-Diethyl EsterValproate Impurity 37starbld0002325Propanedioic acid, (1-methylethyl)propyl-, diethyl esterSCHEMBL11607111Diethyl 2-isopropyl-2-propylmalonate #
Show more names
Valproic Acid Impurity 33Valproic acid Impurity(244Da)Valproate Sodium Impurity 19Propanedioic acid, 2-(1-methylethyl)-2-propyl-, 1,3-diethyl esterValproic Acid Impurity 1 (Isopropyl-Propyl-Malonic Acid Diethyl Ester)
Diethyl (propan-2-yl)(propyl)propanedioate
Database identifiers
- CAS
62391-98-4- PubChem CID
- 599161
- DTXSID
DTXSID20344756
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 240
Physicochemical properties
- Boiling point
- 253 · 253.0±8.0 °C(Predicted)
- Density
- 0.975 · 0.975±0.06 g/cm3(Predicted)
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Oil
- color
- Clear Colourless
Chemistry & industry
Applications
UsesPropanedioic acid, 2-(1-methylethyl)-2-propyl-, 1,3-diethyl ester is used in the cyclization of appropriate reactants.Intermediate in barbiturate products.
Suppliers23 total
广州佳途科技股份有限公司81960175 18933936954 · [email protected]
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上海择睿生物科技有限公司021-54580889 18321124657 · [email protected]
南京世洲生物科技有限公司18351873721 · [email protected]
湖北清北云研医药科技有限责任公司18162595016; 18162595016 · [email protected]
Related reactions
2 records
Compound notes
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