pyrrolidin-3-ol

• ChemBase ID: 63575
• Molecular Formular: C4H9NO
• Molecular Mass: 87.12036
• Monoisotopic Mass: 87.06841391
• SMILES: C1(O)CNCC1
• Canonical SMILES: OC1CNCC1
• InChI: InChI=1S/C4H9NO/c6-4-1-2-5-3-4/h4-6H,1-3H2
• InChIKey: JHHZLHWJQPUNKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolidin-3-ol
• IUPAC Traditional name: pyrrolidin-3-ol
• Synonyms: 3-Hydroxypyrrolidine; 3-Pyrrolidinol; 3-Pyrrolidinol; 3-羟基吡咯烷; 3-吡咯烷醇

Database IDs

• CAS Number: 40499-83-0
• EC Number: 254-944-5
• MDL Number: MFCD00005256
• Beilstein Number: 102542
• PubChem SID: 162029314; 24898851; 24888103
• PubChem CID: 98210

CALCULATED PROPERTIES

• Acid pKa: 14.857613
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.1708517
• LogD (pH = 7.4): -3.8556705
• Log P: -0.93477863
• Molar Refractivity: 23.5523 cm^3
• Polarizability: 9.517664 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 108-110 °C/8 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.076 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.489; n20/D 1.49(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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%; ≥97.0% (GC); 98%
• Grade: purum
• Empirical Formula (Hill Notation): C4H9NO

DETAILS

Sigma Aldrich - P74354

Packaging
1, 5 g in glass bottle
250 mg in glass bottle

Sigma Aldrich - 83250

Caution
discolor to brown on storage