(2-butyl-1H-imidazol-5-yl)methanol

• ChemBase ID: 73861
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: n1c(CCCC)[nH]cc1CO
• Canonical SMILES: CCCCc1[nH]cc(n1)CO
• InChI: InChI=1S/C8H14N2O/c1-2-3-4-8-9-5-7(6-11)10-8/h5,11H,2-4,6H2,1H3,(H,9,10)
• InChIKey: UZKBZGAMRJRWLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-butyl-1H-imidazol-5-yl)methanol; (2-butyl-1H-imidazol-4-yl)methanol
• IUPAC Traditional name: (2-butyl-3H-imidazol-4-yl)methanol; (2-butyl-1H-imidazol-4-yl)methanol
• Synonyms: (2-Butyl-3H-imidazol-4-yl)-methanol; 2-Butyl-4-hydroxymethyl Imidazole; 2-Butyl-5-hydroxymethylimidazole; [(2-But-1yl)-1H-imidazol-4-yl]methanol; 2-(But-1-yl)-4-(hydroxymethyl)-1H-imidazole; (2-butyl-1H-imidazol-4-yl)methanol; 2-butyl-5-hydroxymethylimidazole; (2-BUTYL-1H-IMIDAZOL-5-YL)METHANOL; 2-丁基-5-羟甲基咪唑

Database IDs

• CAS Number: 68283-19-2
• MDL Number: MFCD00239516
• PubChem SID: 24892069; 162038780
• PubChem CID: 2735673

CALCULATED PROPERTIES

• Acid pKa: 12.707622
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.19844924
• LogD (pH = 7.4): 0.6156077
• Log P: 0.7201651
• Molar Refractivity: 43.9758 cm^3
• Polarizability: 16.887651 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82.5-84.5°C; 94-97°C

Safety Information

• Storage Warning: Irritant/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%