Diethyl dibutylmalonate
Basic information
- CAS
596-75-8- Standard SMILES
CCCCC(CCCC)(C(=O)OCC)C(=O)OCC- InChIKey
WHKKUUPZLWUOIW-UHFFFAOYSA-N- Molecular formula
- C15H28O4
- Average molar mass
- 272.38 g/mol
- Monoisotopic mass
- 272.19875937
Names & identifiers
- Preferred name
- Diethyl dibutylmalonate
- IUPAC
- diethyl 2,2-dibutylpropanedioate
- English name
- Diethyl dibutylmalonate
- Molecular formula
- C15H28O4
- Molecular weight
- 272.38
Names & synonyms
Diethyl dibutylmalonatePropanedioic acid, dibutyl-, diethyl esterMalonic acid, dibutyl-, diethyl ester8M1UZO3IFCNSC 8913NSC-8913EINECS 209-890-7UNII-8M1UZO3IFCPropanedioic acid, 2,2-dibutyl-, 1,3-diethyl esterDTXSID4060496DIBUTYLMALONIC ACID DIETHYLESTERRefChem:133409
Show more names
DEDNBMDIETHYL DIBUTYL MALONATEDiethyl Dibutylmalonate >Diethyl di-n-butyllmalonateDiethyldi-n-butylmalonate,98+%dibutyl-propanedioicacidiethylesterDI-N-BUTYLMALONIC ACID DIETHYL ESTER
DTXCID7042649Malonic acid, dibutyl-, diethyl ester (8CI)209-890-7WHKKUUPZLWUOIW-UHFFFAOYSA-N596-75-8Diethyl 2,2-dibutylmalonateDIETHYL DI-N-BUTYLMALONATEdiethyl 2,2-dibutylpropanedioate
Database identifiers
- CAS
596-75-8- PubChem CID
- 69000
- DTXSID
DTXSID4060496- UNII
- 8M1UZO3IFC
- EC Number
- 209-890-7
- Nikkaji
- J45.080D
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 12
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 245
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
Physicochemical properties
- Boiling point
- 150 °C12 · 150 °C12 mm Hg(lit.)
- Density
- 0.945 g/mL · 0.945 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.433(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- clear liquid
- color
- Colorless to Almost colorless
- BRN
- 518421 · 518421
- Stability
- Stable. Incompatible with bases, strong oxidizing agents. Combustible.
- InChI
- InChI=1S/C15H28O4/c1-5-9-11-15(12-10-6-2,13(16)18-7-3)14(17)19-8-4/h5-12H2,1-4H3
- InChIKey
- WHKKUUPZLWUOIW-UHFFFAOYSA-N
- SMILES
- C(OCC)(=O)C(CCCC)(CCCC)C(OCC)=O
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- tsca
- TSCA listed
- hs_code
- 29153900
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 24/25
- Hazard statements
- H302
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPropanedioic acid, 2,2-dibutyl-, 1,3-diethyl ester: INACTIVE
Upstream & downstream products
Upstream raw materials
Suppliers
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Related reactions
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Compound notes
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