Basic information
- CAS
21633-78-3- Standard SMILES
CCOC(=O)C(C(=O)OCC)C(=O)C(C)C- InChIKey
CBFJLYQEACAOLC-UHFFFAOYSA-N- Molecular formula
- C11H18O5
- Average molar mass
- 230.26 g/mol
- Monoisotopic mass
- 230.11542367
Names & identifiers
- Preferred name
- Diethyl isobutyroylmalonate
- IUPAC
- diethyl 2-(2-methylpropanoyl)propanedioate
- English name
- Diethyl isobutyroylmalonate
- Molecular formula
- C11H18O5
- Molecular weight
- 230.26
Names & synonyms
21633-78-3DIETHYL ISOBUTYROYLMALONATEdiethyl 2-isobutyrylmalonateDiethylisobutyroylmalonatediethyl 2-(2-methylpropanoyl)propanedioateMFCD00048557NSC174095diethyl isobutyrylMalonatediethyl2-isobutyrylmalonateDTXSID70306102AKOS010951814NSC-174095
Show more names
2-Isobutyrylpropane-1,3-dioic acid diethyl ester
Diethyl (2-methylpropanoyl)propanedioateBS-49393DB-095896CS-0187761E76030F6266892-(2-methyl-propanoyl)-propanedioic acid diethyl esterPropanedioic acid, 2-(2-methyl-1-oxopropyl)-, 1,3-diethyl ester
Database identifiers
- CAS
21633-78-3- PubChem CID
- 300036
- DTXSID
DTXSID70306102- Nikkaji
- J1.675.403J
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 69.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 252
Physicochemical properties
- Boiling point
- 115 °C/ · 115°C/ 4mm
- storage temp.
- Refrigerator, under inert atmosphere
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Oil
- color
- Colourless
- InChI
- InChI=1S/C11H18O5/c1-5-15-10(13)8(9(12)7(3)4)11(14)16-6-2/h7-8H,5-6H2,1-4H3
- InChIKey
- CBFJLYQEACAOLC-UHFFFAOYSA-N
- SMILES
- C(OCC)(=O)C(C(=O)C(C)C)C(OCC)=O
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
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_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
UsesDiethylisobutyroylmalonate is a useful compound for preparing housefly GABA receptors.
Upstream & downstream products
Downstream products
Suppliers15 total
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
郑州汇聚化工有限公司13393710386 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
ZHENGZHOU JIUYI TIME NEW MATERIALS CO,.LTD+8613676922317 · [email protected]
安阳鸿蒙新材料有限公司19588588067 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 13913916777 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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