1-(1H-imidazol-1-yl)butan-1-one

• ChemBase ID: 81898
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: n1(C(=O)CCC)cncc1
• Canonical SMILES: CCCC(=O)n1cncc1
• InChI: InChI=1S/C7H10N2O/c1-2-3-7(10)9-5-4-8-6-9/h4-6H,2-3H2,1H3
• InChIKey: FRBJFEASMICLGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-(imidazol-1-yl)butan-1-one
• Synonyms: 1-(1H-imidazol-1-yl)butan-1-one; 1-Butyrylimidazole; 1-丁酰咪唑

Database IDs

• CAS Number: 4122-54-7
• MDL Number: MFCD00191892
• PubChem SID: 162069017; 24864310
• PubChem CID: 643404

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.31893292
• LogD (pH = 7.4): 0.3196799
• Log P: 0.31968942
• Molar Refractivity: 37.511 cm^3
• Polarizability: 14.563327 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.086 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.496(lit.)

Safety Information

• 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C7H10N2O