1-ethylpiperidin-3-ol

• ChemBase ID: 107417
• Molecular Formular: C7H15NO
• Molecular Mass: 129.2001
• Monoisotopic Mass: 129.11536411
• SMILES: CCN1CCCC(O)C1
• Canonical SMILES: CCN1CCCC(C1)O
• InChI: InChI=1S/C7H15NO/c1-2-8-5-3-4-7(9)6-8/h7,9H,2-6H2,1H3
• InChIKey: ZNPSUOAGONLMLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethylpiperidin-3-ol
• IUPAC Traditional name: 1-ethyl-3-piperidinol
• Synonyms: N-(BETE-HYDROXYETHYLPIPERIDINE; 1-Ethyl-3-hydroxypiperidine; 1-Ethyl-3-piperidinol; 1-Ethylpiperidin-3-ol; 1-乙基-3-羟基哌啶; 1-乙基-3-哌啶醇

Database IDs

• CAS Number: 13444-24-1
• EC Number: 236-584-0
• MDL Number: MFCD00006508
• Beilstein Number: 1186
• PubChem SID: 162093524
• PubChem CID: 114524

CALCULATED PROPERTIES

• Acid pKa: 14.886553
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0469525
• LogD (pH = 7.4): -1.7170315
• Log P: 0.32243994
• Molar Refractivity: 38.2402 cm^3
• Polarizability: 15.038956 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 93-95 °C/15 mmHg(lit.)
• Flash Point: 174.2 °F; 79 °C
• Density: 0.97 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.477(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-38
• Safety Statements: 23-28
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%; 98%
• Empirical Formula (Hill Notation): C7H15NO

DETAILS

MP Biomedicals - 05203636

MP Biomedicals Rare Chemical collection