2-(1-methylpyrrolidin-2-yl)ethan-1-ol

• ChemBase ID: 146204
• Molecular Formular: C7H15NO
• Molecular Mass: 129.2001
• Monoisotopic Mass: 129.11536411
• SMILES: CN1CCCC1CCO
• Canonical SMILES: OCCC1CCCN1C
• InChI: InChI=1S/C7H15NO/c1-8-5-2-3-7(8)4-6-9/h7,9H,2-6H2,1H3
• InChIKey: FYVMBPXFPFAECB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methylpyrrolidin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1-methylpyrrolidin-2-yl)ethanol
• Synonyms: 1-Methyl-2-pyrrolidine ethanol; 2-(1-methylpyrrolidin-2-yl)ethan-1-ol; 1-甲基-2-吡咯烷乙醇

Database IDs

• CAS Number: 67004-64-2
• EC Number: 266-538-5
• MDL Number: MFCD00003174
• PubChem SID: 162240403; 24848417
• PubChem CID: 93363

CALCULATED PROPERTIES

• Acid pKa: 15.924143
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.4164963
• LogD (pH = 7.4): -2.3761005
• Log P: 0.02559173
• Molar Refractivity: 38.357 cm^3
• Polarizability: 15.038956 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110-112 °C/14 mmHg(lit.)
• Flash Point: 183.2 °F; 84 °C
• Density: 0.951 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4713(lit.)
• Hydrophobicity(logP): 0.459

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, 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): C7H15NO

DETAILS

Sigma Aldrich - 139513

Packaging
5, 25 g in glass bottle