1-ethylpyrrolidin-3-ol

• ChemBase ID: 148782
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: CCN1CCC(C1)O
• Canonical SMILES: CCN1CCC(C1)O
• InChI: InChI=1S/C6H13NO/c1-2-7-4-3-6(8)5-7/h6,8H,2-5H2,1H3
• InChIKey: IDBNECMSCRAUNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethylpyrrolidin-3-ol
• IUPAC Traditional name: 3-pyrrolidinol, 1-ethyl-
• Synonyms: 1-Ethyl-3-pyrrolidinol; 1-Ethylpyrrolidin-3-ol; N-乙基-3-吡咯烷醇

Database IDs

• CAS Number: 30727-14-1
• EC Number: 250-310-7
• MDL Number: MFCD00003179
• PubChem SID: 24894575; 162242957
• PubChem CID: 98203

CALCULATED PROPERTIES

• Acid pKa: 14.847435
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.5884466
• LogD (pH = 7.4): -2.3300688
• Log P: -0.19492273
• Molar Refractivity: 33.5956 cm^3
• Polarizability: 13.196873 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 59-61 °C/1 mmHg(lit.)
• Flash Point: 165.2 °F; 74 °C
• Density: 0.967 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.467(lit.)

Safety Information

• RTECS: UY5685500
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H13NO

DETAILS

Sigma Aldrich - E47352

Packaging
5 g in glass bottle