1-methylpyrrolidin-3-ol

• ChemBase ID: 63304
• Molecular Formular: C5H11NO
• Molecular Mass: 101.14694
• Monoisotopic Mass: 101.08406398
• SMILES: C1(CN(C)CC1)O
• Canonical SMILES: CN1CCC(C1)O
• InChI: InChI=1S/C5H11NO/c1-6-3-2-5(7)4-6/h5,7H,2-4H2,1H3
• InChIKey: FLVFPAIGVBQGET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylpyrrolidin-3-ol
• IUPAC Traditional name: 1-methylpyrrolidin-3-ol
• Synonyms: 3-Hydroxy-1-methylpyrrolidine; 1-Methyl-3-pyrrolidinol; N-Methyl-3-pyrrolidinol; 1-Methyl-3-hydroxypyrrolidine; 3-Hydroxy-1-methylpyrrolidine; 3-Hydroxy-N-methylpyrrolidine; N-Methyl-3-hydroxypyrrolidine; N-Methyl-3-pyrrolidinol; NSC 89279; 1-Methyl-3-pyrrolidinol; 1-Methylpyrrolidin-3-ol; 1-Methyl-3-pyrrolidinol; 3-Hydroxy-1-methylpyrrolidine; 1-methylpyrrolidin-3-ol; 1-甲基-3-吡咯烷醇; 3-羟基-1-甲基吡咯烷

Database IDs

• CAS Number: 13220-33-2
• EC Number: 236-189-3
• MDL Number: MFCD00003176
• PubChem SID: 162029043; 24897205
• PubChem CID: 93074

CALCULATED PROPERTIES

• Acid pKa: 14.847978
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.8714778
• LogD (pH = 7.4): -2.432706
• Log P: -0.5517307
• Molar Refractivity: 28.847 cm^3
• Polarizability: 11.356206 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 50-52 °C/1 mmHg(lit.); 50-52°C/1mm; 50-52°C/1mm
• Flash Point: 159.8 °F; 71 °C; 71°C; 71°C(160°F)
• Density: 0.921; 0.921 g/mL at 25 °C(lit.)
• Refractive Index: 1.464; n20/D 1.464(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; 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%; 95%; 96%; 97%
• Empirical Formula (Hill Notation): C5H11NO

DETAILS

Sigma Aldrich - M79506

Packaging
1 g in glass bottle