4-methoxybutan-1-ol

• ChemBase ID: 22374
• Molecular Formular: C5H12O2
• Molecular Mass: 104.14758
• Monoisotopic Mass: 104.08372962
• SMILES: C(CCOC)CO
• Canonical SMILES: COCCCCO
• InChI: InChI=1S/C5H12O2/c1-7-5-3-2-4-6/h6H,2-5H2,1H3
• InChIKey: KOVAQMSVARJMPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxybutan-1-ol
• IUPAC Traditional name: 4-methoxybutan-1-ol
• Synonyms: 4-Methoxybutan-1-ol; 4-Methoxy-1-butanol; 4-甲氧基丁醇

Database IDs

• CAS Number: 111-32-0
• EC Number: 203-858-6
• MDL Number: MFCD00040437
• PubChem SID: 160985681
• PubChem CID: 8107

CALCULATED PROPERTIES

• Acid pKa: 15.970746
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.011769833
• LogD (pH = 7.4): 0.011769832
• Log P: 0.011769833
• Molar Refractivity: 28.8148 cm^3
• Polarizability: 11.260503 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 66°C/7mm
• Flash Point: 73°C(163°F)
• Density: 0.93
• Hydrophobicity(logP): -0.588

Safety Information

• Storage Warning: IRRITANT
• RTECS: EL4550000
• TSCA Listed: false; 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A

Product Information

• Purity: 95%; 97%; 98+%