Pyrrolidine, 1-acetyl-

HCID 77650CAS 4030-18-6

Substructure search Find similar structures

Basic information

Standard SMILES: CC(=O)N1CCCC1
InChIKey: LNWWQYYLZVZXKS-UHFFFAOYSA-N
Molecular formula: C6H11NO
Average molar mass: 113.16 g/mol
Monoisotopic mass: 113.08406397

Overview

N-acetylpyrrolidine is a N-acylpyrrolidine.

Names & identifiers

Preferred name: Pyrrolidine, 1-acetyl-
IUPAC: 1-pyrrolidin-1-ylethanone
English name: 1-Acetylpyrrolidine
Molecular formula: C6H11NO
Molecular weight: 113.16

Names & synonyms

1-AcetylpyrrolidineN-AcetylpyrrolidinePyrrolidine, 1-acetyl-UNII-MBF6ZG2B0APyrrolidine, N-acetylAcetylpyrrolidineMBF6ZG2B0AN-AcetypyrrolidineDTXSID50193315RefChem:177915DTXCID60115806LNWWQYYLZVZXKS-UHFFFAOYSA-N

Show more names

1-Pyrrolidinoethanone1-(1-pyrrolyl)ethanone1-Acetylpyrrolidine >

4030-18-61-(pyrrolidin-1-yl)ethanone1-pyrrolidin-1-ylethanone1-(pyrrolidin-1-yl)ethan-1-oneMFCD000140961-acetyl-pyrrolidine1-Pyrrolidin-1-yl-ethanoneAKOS003865658

Database identifiers

CAS: 4030-18-6
PubChem CID: 77650
DTXSID: DTXSID50193315
ChEMBL: CHEMBL11982
ChEBI: CHEBI:229270
UNII: MBF6ZG2B0A
Nikkaji: J110.457H

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 20.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 94.7

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Boiling point: 105 · 105-107°C 15mm
Density: 1.02 · 1.02
refractive index: 1.47 · 1.4700-1.4800
Flash point: 91 ° · 91°
storage temp.: Store at room temperature
Water Solubility: Soluble in water
form: clear liquid
pka: -0.41 · -0.41±0.20(Predicted)
color: Colorless to Light yellow to Light orange
Henry's Law Constant: 6.2 · 6.2×103 mol/(m3Pa) at 25℃, Gibbs et al. (1991)
InChI: InChI=1S/C6H11NO/c1-6(8)7-4-2-3-5-7/h2-5H2,1H3
InChIKey: LNWWQYYLZVZXKS-UHFFFAOYSA-N
SMILES: C(=O)(N1CCCC1)C
CAS DataBase Reference: 4030 · 4030-18-6(CAS DataBase Reference)
FDA UNII: 6 ZG2B0A · MBF6ZG2B0A
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 227 · H227
Precautionary statements: 210 · P210-P280-P370+P378-P403+P235-P501
Risk Statements: 10 · 10
Safety Statements: 16 · 16
RIDADR: 1993 · 1993
HS Code: 2933998090 · 2933998090

Safety & regulation

Safety data

ridadr: 1993
hs_code: 2933998090
risk_code: 10
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 16
Hazard statements: H227
Precautionary statements: P210-P280-P370+P378-P403+P235-P501

Chemistry & industry

Applications

Uses1-Acetylpyrrolidine is a useful reagent for the synthesis of disubstituted multifunctional indenes.

Upstream & downstream products

Downstream products

2-(4-broMophenyl)-1-(pyrrolidin-1-yl)ethanone

Suppliers50 total

上海康恩博医药科技有限公司17510465506 · [email protected]

陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Related reactions

3 records

New reaction record

HRID 26345As reactantuspto-grants-1979_04

HRID 1111675As reactantuspto-grants-1978_10

HRID 2331289As reactantTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Linked notes

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