3-Ethylbicyclo[2.2.1]heptan-2-one

HCID 548990

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Basic information

CAS: 54345-87-8
Standard SMILES: CCC1C(=O)C2CCC1C2
InChIKey: VFEKLKVQRNGGJG-UHFFFAOYSA-N
Molecular formula: C9H14O
Average molar mass: 138.21 g/mol
Monoisotopic mass: 138.10446507

Names & identifiers

Preferred name: 3-Ethylbicyclo[2.2.1]heptan-2-one
IUPAC: 3-ethylbicyclo[2.2.1]heptan-2-one
English name: 3-Ethylbicyclo[2.2.1]heptan-2-one
Molecular formula: C9H14O
Molecular weight: 138.21

Names & synonyms

3-Ethylbicyclo[2.2.1]heptan-2-one54345-87-8Bicyclo[2.2.1]heptan-2-one, 3-ethyl-SCHEMBL8779995DTXSID80338414VFEKLKVQRNGGJG-UHFFFAOYSA-N3-Ethylbicyclo[2.2.1]heptan-2-one #DB-262298

Database identifiers

CAS: 54345-87-8
PubChem CID: 548990
DTXSID: DTXSID80338414
Nikkaji: J123.991K

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 162

Physicochemical properties

Boiling point: 210.9 · 210.9±8.0 °C(Predicted)
Density: 0.992 · 0.992±0.06 g/cm3(Predicted)

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Compound notes

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