3-(6-methylpyridin-2-yl)propan-1-ol

• ChemBase ID: 34650
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: n1c(cccc1CCCO)C
• Canonical SMILES: Cc1cccc(n1)CCCO
• InChI: InChI=1S/C9H13NO/c1-8-4-2-5-9(10-8)6-3-7-11/h2,4-5,11H,3,6-7H2,1H3
• InChIKey: DJPVDQYTBDDIAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methylpyridin-2-yl)propan-1-ol
• IUPAC Traditional name: 3-(6-methylpyridin-2-yl)propan-1-ol
• Synonyms: 6-Methyl-2-pyridinepropanol; 3-(6-Methylpyridin-2-yl)propan-1-ol; 6-甲基-2-吡啶丙醇

Database IDs

• CAS Number: 61744-43-2
• EC Number: 262-944-1
• MDL Number: MFCD00012344
• PubChem SID: 160997957
• PubChem CID: 109132

CALCULATED PROPERTIES

• Acid pKa: 15.960593
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.10367239
• LogD (pH = 7.4): 0.6940999
• Log P: 0.72673965
• Molar Refractivity: 44.2407 cm^3
• Polarizability: 17.26013 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.04 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.528(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• 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: 98%
• Empirical Formula (Hill Notation): C9H13NO