1-(3-Chloroadamantan-1-yl)-2-ethoxyethan-1-one

HCID 64489

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Basic information

CAS: 73599-94-7
Standard SMILES: CCOCC(=O)C12CC3CC(CC(Cl)(C3)C1)C2
InChIKey: YQCVJOAKPNRPBE-UHFFFAOYSA-N
Molecular formula: C14H21ClO2
Average molar mass: 256.77 g/mol
Monoisotopic mass: 256.1230076

Names & identifiers

Preferred name: 1-(3-Chloroadamantan-1-yl)-2-ethoxyethan-1-one
IUPAC: 1-(3-chloro-1-adamantyl)-2-ethoxyethanone
English name: 1-Chloro-3-adamantyl(ethoxymethyl) ketone
Molecular formula: C14H21ClO2
Molecular weight: 256.77

Names & synonyms

73599-94-7DTXSID309943821-(3-CHLOROADAMANTAN-1-YL)-2-ETHOXYETHAN-1-ONERefChem:1054148DTXCID401421417Ketone, 1-chloro-3-adamantyl ethoxymethylEthanone, 1-(1-chloro-3-adamantyl)-2-ethoxy-1-Chloro-3-adamantyl(ethoxymethyl) ketone

Database identifiers

CAS: 73599-94-7
PubChem CID: 64489
DTXSID: DTXSID30994382

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 17
Formal charge: 0
Complexity: 325

Physicochemical properties

Boiling point: 223 °C · 223°C (rough estimate)
Density: 1.0838 · 1.0838 (rough estimate)
refractive index: 1.52 · 1.5200 (estimate)

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