(1-methylpiperidin-4-yl)methanol

• ChemBase ID: 34293
• Molecular Formular: C7H15NO
• Molecular Mass: 129.2001
• Monoisotopic Mass: 129.11536411
• SMILES: N1(CCC(CC1)CO)C
• Canonical SMILES: OCC1CCN(CC1)C
• InChI: InChI=1S/C7H15NO/c1-8-4-2-7(6-9)3-5-8/h7,9H,2-6H2,1H3
• InChIKey: KJZLJGZZDNGGCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methylpiperidin-4-yl)methanol
• IUPAC Traditional name: (1-methylpiperidin-4-yl)methanol
• Synonyms: (1-Methylpiperidin-4-yl)methanol; (1-Methyl-4-piperidinyl)methanol; 4-(Hydroxymethyl)-N-methylpiperidine; 4-(Hydroxymethyl)-1-methylpiperidine; 1-Methyl-4-piperidinemethanol; (1-Methyl-4-piperidinyl)methanol; 1-Methylpiperidine-4-methanol; 1-甲基-4-哌啶甲醇

Database IDs

• CAS Number: 20691-89-8
• MDL Number: MFCD03411903
• PubChem SID: 160997600
• PubChem CID: 271971

CALCULATED PROPERTIES

• Acid pKa: 15.467191
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2842615
• LogD (pH = 7.4): -1.7463598
• Log P: -0.031170193
• Molar Refractivity: 38.5304 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: 79-80°C
• Flash Point: 110 °C; 230 °F
• Density: 0.981 g/mL at 25 °C
• Refractive Index: 1.476; n20/D 1.477
• Partition Coefficient: 0.292
• Hydrophobicity(logP): -0.087

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36; 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H15NO

DETAILS

Sigma Aldrich - 737399

Packaging
1 g in glass bottle