Ethylmalonic acid dibutyl ester
Basic information
- CAS
1113-92-4- Standard SMILES
CCCCOC(=O)C(CC)C(=O)OCCCC- InChIKey
IYHANSLELCOANS-UHFFFAOYSA-N- Molecular formula
- C13H24O4
- Average molar mass
- 244.33 g/mol
- Monoisotopic mass
- 244.16745924
Overview
Dibutyl ethylmalonate is a fatty acid ester.
Names & identifiers
- Preferred name
- Ethylmalonic acid dibutyl ester
- IUPAC
- dibutyl 2-ethylpropanedioate
- English name
- Ethylmalonic acid dibutyl ester
- Molecular formula
- C13H24O4
- Molecular weight
- 244.33
Names & synonyms
Ethylmalonic acid dibutyl ester1113-92-4dibutyl ethylmalonatedibutyl 2-ethylpropanedioateDibutyl 2-ethylmalonate1,3-DIBUTYL 2-ETHYLPROPANEDIOATEPropanedioic acid, 2-ethyl-, 1,3-dibutyl ester2-ethyl-propanedioic acid dibutyl esterDibutyl 2-ethylmalonate #SCHEMBL2274671CHEBI:189240IYHANSLELCOANS-UHFFFAOYSA-N
Show more names
2-ethylpropyldiacid-1,3-dibutyl ester2-Ethylpropanedioic acid dibutyl ester
DTXSID301030823MFCD30589728AS-76939D93362F844055
Database identifiers
- CAS
1113-92-4- PubChem CID
- 575560
- DTXSID
DTXSID301030823- ChEBI
CHEBI:189240- Nikkaji
- J191.675K
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 11
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 203
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
Physicochemical properties
- Boiling point
- 98 · 98-99 °C(Press: 2 Torr)
- Density
- 0.955 g/cm3 · 0.955 g/cm3
- solubility
- almost insoluble in water, soluble in alcohol, miscible with oils
- pka
- 13.14 · 13.14±0.46(Predicted)
- color
- Colorless oily liquid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
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
- P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: Dibutyl ethylmalonate is a fatty acid ester.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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