CAS 3211-06-1 N-Acetyl-4-piperidone (HCID 122563)

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Basic information

CAS: 3211-06-1
Standard SMILES: CC(=O)N1CCC(=O)CC1
InChIKey: NNFOVLFUGLWWCL-UHFFFAOYSA-N
Molecular formula: C7H11NO2
Average molar mass: 141.17 g/mol
Monoisotopic mass: 141.07897859

Names & identifiers

Preferred name: N-Acetyl-4-piperidone
IUPAC: 1-acetylpiperidin-4-one
English name: 1-acetylpiperidin-4-one
Molecular formula: C16H16N2O2
Molecular weight: 268.32

Names & synonyms

1-Acetyl-4-piperidoneN-Acetyl-4-piperidone4-Piperidinone, 1-acetyl-3211-06-1EINECS 250-937-6AI3-39159RefChem:828861250-937-632161-06-11-acetylpiperidin-4-one1-Acetyl-4-piperidinoneN-Acetylpiperidin-4-one

Show more names

Ergoline-8-carboxylic acid, 10-hydroxy-6-methyl-, γ-lactone, (8β,10β)- (9CI)

1-acetyl-4-oxopiperidineMFCD000061901-acetyl-piperidin-4-onen-acetyl4-piperidoneMetformin Impurity 261-Acetylpiperid-4-one1-acetyl-piperdin-4-one1-Acetyl-4-piperidinone #

Database identifiers

CAS: 3211-06-1、32161-06-1
PubChem CID: 122563
DTXSID: DTXSID10871369
EC Number: 250-937-6
Nikkaji: J150.802D

Properties

Computed structural properties

XLogP: -0.8
Topological polar surface area: 37.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 155

Physicochemical properties

Melting point: 193 · 193-195 °C
Boiling point: 547.2 · 547.2±50.0 °C(Predicted)
Density: 1.41 · 1.41±0.1 g/cm3(Predicted)
pka: 17.03 · 17.03±0.20(Predicted)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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.