1-(2-hydroxyethyl)pyrrolidin-2-one

• ChemBase ID: 59098
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: N1(C(=O)CCC1)CCO
• Canonical SMILES: OCCN1CCCC1=O
• InChI: InChI=1S/C6H11NO2/c8-5-4-7-3-1-2-6(7)9/h8H,1-5H2
• InChIKey: WDQFELCEOPFLCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-hydroxyethyl)pyrrolidin-2-one
• Synonyms: 1-(2-Hydroxyethyl)-2-pyrrolidone; 1-(2-Hydroxyethyl)pyrrolidin-2-one; N-羟乙基-2-吡咯烷酮

Database IDs

• CAS Number: 3445-11-2
• EC Number: 222-359-4
• MDL Number: MFCD00014103
• Beilstein Number: 112181
• PubChem SID: 24859862; 162063861
• PubChem CID: 76980

CALCULATED PROPERTIES

• Acid pKa: 15.574262
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0460353
• LogD (pH = 7.4): -1.0460353
• Log P: -1.0460353
• Molar Refractivity: 33.4469 cm^3
• Polarizability: 12.922368 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140-142 °C/3 mmHg(lit.)
• Flash Point: 100 °C; 212 °F
• Density: 1.143 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.496(lit.)

Safety Information

• Storage Warning: IRRITANT
• RTECS: UY5776500
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C6H11NO2

DETAILS

Sigma Aldrich - 330477

Packaging
100, 500 mL in poly bottle
5 mL in glass bottle