Basic information
- CAS
6079-97-6- Standard SMILES
CCCCC(CC)COC(=O)CC(C)=O- InChIKey
QAUIAXORENGBSN-UHFFFAOYSA-N- Molecular formula
- C12H22O3
- Average molar mass
- 214.3 g/mol
- Monoisotopic mass
- 214.15689456
Names & identifiers
- Preferred name
- Butanoic acid, 3-oxo-, 2-ethylhexyl ester
- IUPAC
- 2-ethylhexyl 3-oxobutanoate
- English name
- 2-ethylhexyl acetoacetate
- Molecular formula
- C12H22O3
- Molecular weight
- 214.3
Names & synonyms
Butanoic acid, 3-oxo-, 2-ethylhexyl esterRefChem:5714772-ethylhexyl 3-oxobutanoate2-Ethylhexyl acetoacetate6079-97-6Acetoacetic acid, 2-ethylhexyl esterEINECS 228-018-6AI3-04690SCHEMBL650083QAUIAXORENGBSN-UHFFFAOYSA-NDTXSID701310770NSC53798
Show more names
3-Oxobutanoic acid 2-ethylhexyl ester
NSC 53798NSC-53798SBB060042AKOS024390796DA-04456NS00044279ST51046297
Database identifiers
- CAS
6079-97-6- PubChem CID
- 97879
- DTXSID
DTXSID701310770- EC Number
- 228-018-6
- Nikkaji
- J227.286E
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 9
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 199
Physicochemical properties
- Boiling point
- 253.8 · 253.8±8.0 °C(Predicted)
- Density
- 0.941 · 0.941±0.06 g/cm3(Predicted)
- pka
- 10.6 · 10.60±0.46(Predicted)
- LogP
- 3.268 · 3.268 (est)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationChemical: Butanoic acid, 3-oxo-, 2-ethylhexyl ester
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Chemistry & industry
Suppliers2 total
宁波亿诺化学品有限公司15558396803 · [email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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