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

• ChemBase ID: 110964
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: OCCN1CCCC1
• Canonical SMILES: OCCN1CCCC1
• InChI: InChI=1S/C6H13NO/c8-6-5-7-3-1-2-4-7/h8H,1-6H2
• InChIKey: XBRDBODLCHKXHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)ethan-1-ol
• IUPAC Traditional name: epolamine; HEP
• Synonyms: N-(2-Hydroxyethyl)pyrrolidine; 2-(pyrrolidin-1-yl)ethanol; 2-Pyrrolidinoethanol; Pyrrolidine-1-ethanol; 1-(2-Hydroxyethyl)pyrrolidine; PYRROLIDINOETHANOL; 2-吡咯烷乙醇; N-羟乙基吡咯烷; N-(2-羟乙基)-吡咯烷

Database IDs

• CAS Number: 2955-88-6
• EC Number: 220-976-3
• MDL Number: MFCD00003181
• Beilstein Number: 102976
• PubChem SID: 162096583; 24895543
• PubChem CID: 76288

CALCULATED PROPERTIES

• Acid pKa: 15.593269
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.5085857
• LogD (pH = 7.4): -2.328136
• Log P: -0.09413508
• Molar Refractivity: 33.8214 cm^3
• Polarizability: 13.196873 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 79-81 °C/13 mmHg(lit.); 79-81°C
• Flash Point: 132.8 °F; 56 °C; 56°C(133°F)
• Density: 0.985; 0.985 g/mL at 25 °C(lit.)
• Refractive Index: 1.471; n20/D 1.4713; n20/D 1.473

Safety Information

• RTECS: UY1175000
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Safety Statements: 23-24/25
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: ≥97.0% (GC); 97%
• Grade: technical
• Empirical Formula (Hill Notation): C6H13NO

DETAILS

MP Biomedicals - 05217222

MP Biomedicals Rare Chemical collection

Sigma Aldrich - H29404

Packaging
5, 100 mL in glass bottle