piperidin-4-ylmethanol

• ChemBase ID: 63635
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: C1(CCNCC1)CO
• Canonical SMILES: OCC1CCNCC1
• InChI: InChI=1S/C6H13NO/c8-5-6-1-3-7-4-2-6/h6-8H,1-5H2
• InChIKey: XBXHCBLBYQEYTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidin-4-ylmethanol
• IUPAC Traditional name: piperidin-4-ylmethanol
• Synonyms: piperidin-4-ylmethanol; 4-Piperidinemethanol; 4-(Hydroxymethyl)piperidine; 4-Piperidinemethanol; (Piperidin-4-yl)methanol; 4-(Hydroxymethyl)piperidine 97%; 4-哌啶甲醇; 4-羟甲基哌啶

Database IDs

• CAS Number: 586-95-8; 6457-49-4
• MDL Number: MFCD00174228
• Beilstein Number: 103071
• PubChem SID: 24873109; 162029374
• PubChem CID: 420771

CALCULATED PROPERTIES

• Acid pKa: 15.4672165
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.6353414
• LogD (pH = 7.4): -2.9654157
• Log P: -0.41421813
• Molar Refractivity: 33.2357 cm^3
• Polarizability: 13.196873 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-59 °C(lit.); 55-59°C; 57-61°C; 57-61°C
• Boiling Point: 118-120 °C/10 mmHg(lit.); 118-120°C; 118-120°C/10mm
• Flash Point: >110°C(230°F); 110 °C; 110°C; 230 °F
• Density: 0.997
• Hydrophobicity(logP): -0.533

Safety Information

• Storage Warning: CORROSIVE; Corrosive/Hygroscopic; Hygroscopic
• European Hazard Symbols: Corrosive (C)
• UN Number: 3263; UN3259
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3263 8/PG 2

Product Information

• Purity: >95%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H13NO

DETAILS

Sigma Aldrich - 497312

Application
Substrate used in solid-phase organic synthesis of a secondary amine.1
Packaging
5, 25 g in glass bottle