(1-methylpiperidin-3-yl)methanol

• ChemBase ID: 58977
• Molecular Formular: C7H15NO
• Molecular Mass: 129.2001
• Monoisotopic Mass: 129.11536411
• SMILES: N1(CC(CO)CCC1)C
• Canonical SMILES: OCC1CCCN(C1)C
• InChI: InChI=1S/C7H15NO/c1-8-4-2-3-7(5-8)6-9/h7,9H,2-6H2,1H3
• InChIKey: UGXQXVDTGJCQHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methylpiperidin-3-yl)methanol
• IUPAC Traditional name: (1-methylpiperidin-3-yl)methanol
• Synonyms: (1-Methylpiperidin-3-yl)methanol; (1-Methylpiperidin-3-yl)methanol; N-Methylpiperidine-3-carbinol; 3-(Hydroxymethyl)-1-methylpiperidine 96%; 3-Hydroxymethyl-1-methylpiperidine; 1-Methylpiperidine-3-methanol; 1-Methylpiperidine-3-Methanol; 1-Methyl-3-piperidinemethanol; 1-Methyl-3-piperidinemethanol; 1-甲基哌啶-3-甲醇; 1-甲基-3-哌啶甲醇

Database IDs

• CAS Number: 7583-53-1
• EC Number: 231-488-5
• MDL Number: MFCD00006497
• Beilstein Number: 103713
• PubChem SID: 162063740
• PubChem CID: 97998

CALCULATED PROPERTIES

• Acid pKa: 15.43148
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3373482
• LogD (pH = 7.4): -1.9548533
• Log P: 0.010386534
• Molar Refractivity: 38.4316 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: 140-145°C; 141-144°C
• Flash Point: 94°C; 94°C(201°F)
• Density: 1.013
• Refractive Index: 1.4800
• Hydrophobicity(logP): -0.087

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

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