Basic information
- CAS
21633-77-2- Standard SMILES
CCOC(=O)C(C(=O)CC)C(=O)OCC- InChIKey
DOYKFDRIECFSJW-UHFFFAOYSA-N- Molecular formula
- C10H16O5
- Average molar mass
- 216.23 g/mol
- Monoisotopic mass
- 216.09977361
Names & identifiers
- Preferred name
- 1,3-Diethyl 2-(1-oxopropyl)propanedioate
- IUPAC
- diethyl 2-propanoylpropanedioate
- English name
- Propionylmalonic acid diethyl ester
- Molecular formula
- C10H16O5
- Molecular weight
- 216.23
Names & synonyms
21633-77-2Diethyl propionylmalonatePJ185I44ZBNSC-15401Propanedioic acid, (1-oxopropyl)-, diethyl esterRefChem:10528251,3-Diethyl 2-(1-oxopropyl)propanedioate1,3-diethyl 2-propanoylpropanedioatediethyl 2-propanoylpropanedioatePropionylmalonic acid diethyl esterDiethyl propionyl malonateMALONIC ACID, PROPIONYL-, DIETHYL ESTER
Show more names
diethyl propanoylpropanedioateDiethyl .alpha.-propionylmalonateNSC 15401BRN 1789421Propanedioic acid, 2-(1-oxopropyl)-, 1,3-diethyl esterC-Propionylmalonic esterAI3-19315diethyl 2-propionylmalonate
Database identifiers
- CAS
21633-77-2- PubChem CID
- 30720
- DTXSID
DTXSID50176027- UNII
- PJ185I44ZB
- Nikkaji
- J41.612F
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 69.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 228
Physicochemical properties
- Boiling point
- 138 °C · 138 °C(Press: 15 Torr)
- Density
- 1.076 g/cm3 · 1.076 g/cm3
- pka
- 8.27 · 8.27±0.46(Predicted)
- FDA UNII
- 185 I44ZB · PJ185I44ZB
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers2 total
砌块化学科技（上海）有限公司021-20432219 13918097649 · [email protected]
北京新研汇医药研发有限公司13969155946 · [email protected]
Related reactions
13 records
Compound notes
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