CAS 50717-82-3 Piperidin-3-one (HCID 33722)

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Basic information

CAS: 50717-82-3
Standard SMILES: O=C1CCCNC1
InChIKey: USISRUCGEISZIB-UHFFFAOYSA-N
Molecular formula: C5H9NO
Average molar mass: 99.13 g/mol
Monoisotopic mass: 99.06841391

Names & identifiers

Preferred name: Piperidin-3-one
IUPAC: piperidin-3-one
English name: 3-Piperidinone
Molecular formula: C5H9NO
Molecular weight: 99.13

Names & synonyms

piperidin-3-one50717-82-3DTXSID00275059RefChem:372783DTXCID602265073-Piperidinone3-piperidone74279-87-13-ketopiperidine3-Piperidinone.HclsaltSCHEMBL135486SCHEMBL596823

Show more names

3-PIPERIDONE HClPiperidin-3-one ~90%)3-Piperidinone (9CI, ACI)50717-82-3 3-PiperidinonePiperinine-3-one hydrochloride3-Piperidinone(Hclformorbocprotected)

SCHEMBL3092676SCHEMBL3101885SCHEMBL3104481SCHEMBL3112978SCHEMBL4295107SCHEMBL4297122SCHEMBL4297763SCHEMBL4297765

Database identifiers

CAS: 50717-82-3
PubChem CID: 33722
DTXSID: DTXSID00275059
Nikkaji: J1.130.542C

Properties

Computed structural properties

XLogP: -0.3
Topological polar surface area: 29.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 80.1

Physicochemical properties

Boiling point: 179.1 · 179.1±33.0 °C(Predicted)
Density: 1.001 · 1.001±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: 7.94 · 7.94±0.20(Predicted)
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 301 · P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P260-P264-P280-P305+P351+P338-P405-P501

Safety & regulation

Safety data

Signal word: Danger
Symbol(GHS): GHS05
Hazard statements: H314
Precautionary statements: P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P260-P264-P280-P305+P351+P338-P405-P501