Basic information
- CAS
72928-36-0- Standard SMILES
CCC=CCCOC(=O)CC(C)=O- InChIKey
JCPGKFSGEPVXMI-UHFFFAOYSA-N- Molecular formula
- C10H16O3
- Average molar mass
- 184.23 g/mol
- Monoisotopic mass
- 184.10994437
Names & identifiers
- Preferred name
- Butanoic acid, 3-oxo-, 3-hexenyl ester
- IUPAC
- hex-3-enyl 3-oxobutanoate
Names & synonyms
Butanoic acid, 3-oxo-, 3-hexenyl esterDTXSID8072667RefChem:330781DTXCID8047420SCHEMBL7204654(Z)-3-hexen-1-yl acetoacetateJCPGKFSGEPVXMI-UHFFFAOYSA-NNS00037439
Database identifiers
- CAS
72928-36-0- PubChem CID
- 166367
- DTXSID
DTXSID8072667
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 194
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-, 3-hexenyl ester
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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