4-Piperidone

HCID 33721

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 41661-47-6
Standard SMILES: O=C1CCNCC1
InChIKey: VRJHQPZVIGNGMX-UHFFFAOYSA-N
Molecular formula: C5H9NO
Average molar mass: 99.13 g/mol
Monoisotopic mass: 99.06841391

Names & identifiers

Preferred name: 4-Piperidone
IUPAC: piperidin-4-one
English name: 4-Piperidinone
Molecular formula: C5H9NO
Molecular weight: 99.13

Names & synonyms

4-Piperidone4-Piperidinone15WP1EA7UHEINECS 255-481-1UNII-15WP1EA7UH.GAMMA.-PIPERIDINONEDTXSID50194488GAMMA-PIPERIDINONERefChem:100408DTXCID60116979255-481-14-piperidone (piperidin-4-one), its acetals, its amides, its carbamates, its salts, and salts of its acetals, its amides, and its carbamates, and any combination thereof, whenever the existence of such is possible.

Show more names

4-piperidinLUBE-013γ-Piperidone1-yl)acetyl)-4-Piperidinonγ-Piperidinone

VRJHQPZVIGNGMX-UHFFFAOYSA-Npiperidin-4-one41661-47-64-oxopiperidine4piperidone4-oxo-piperidinepiperid-4-one4-Piperidone, AldrichCPR

Database identifiers

CAS: 41661-47-6
PubChem CID: 33721
DTXSID: DTXSID50194488
UNII: 15WP1EA7UH
EC Number: 255-481-1
Nikkaji: J16.026A

Properties

Computed structural properties

XLogP: -0.7
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: 72

Physicochemical properties

Boiling point: 175.1 · 175.1±15.0 °C(Predicted)
Density: 1.001 · 1.001±0.06 g/cm3(Predicted)
pka: 8.95 · 8.95±0.20(Predicted)
form: solid
color: yellow
CAS DataBase Reference: 41661 · 41661-47-6(CAS DataBase Reference)
FDA UNII: 15 WP1EA7UH · 15WP1EA7UH
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 271 · P271-P261-P280
Risk Statements: 11 · 11-20/21/22
Safety Statements: 16 · 16-26-36/37/39
RIDADR: 1993 · 1993
HazardClass: IRRITANT
HS Code: 2914390090 · 2914390090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 1 item

List I Chemical: A chemical specified by regulation that, in addition to legitimate uses, is used in manufacturing a controlled substance in violation of the Act and is important to the manufacture of a controlled substance. (21 eCFR 1310.02)

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Regulatory information

Regulatory Information · 1 item

Safety data

ridadr: 1993
hs_code: 2914390090
risk_code: 11-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 16-26-36/37/39
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P271-P261-P280

Chemistry & industry

Uses & manufacturing

DEA Listed Chemicals · 2 items

4-piperidone (piperidin-4-one), its acetals, its amides, its carbamates, its salts, and salts of its acetals, its amides, and its carbamates, and any combination thereof, whenever the existence of such is possible.

A chemical specified by regulation that, in addition to legitimate uses, is used in manufacturing a controlled substance in violation of the Act and is important to the manufacture of a controlled substance. (21 eCFR 1310.02)

Applications · 2 items

Description4-Piperidinone is a derivative of piperidine with the molecular formula C5H9NO. 4-Piperidone is used as an intermediate in the manufacture of chemicals and pharmaceutical drugs.Piperidones are a class of chemical compounds sharing the piperidone skeleton. A classic named reaction for the synthesis of piperidones is the Petrenko-Kritschenko piperidone synthesis which involves combining an alkyl-1,3-acetonedicarboxylate with benzaldehyde and an amine. This multicomponent reaction is related to the Hantzsch pyridine synthesis.

Uses4-Piperidone monohydrate hydrochloride was used in the generation of compound libraries based on sub-reactions of an Ugi multicomponent reaction (MCR).