4-methoxybutan-2-ol

• ChemBase ID: 243040
• Molecular Formular: C5H12O2
• Molecular Mass: 104.14758
• Monoisotopic Mass: 104.08372962
• SMILES: C(C(O)C)COC
• Canonical SMILES: COCCC(O)C
• InChI: InChI=1S/C5H12O2/c1-5(6)3-4-7-2/h5-6H,3-4H2,1-2H3
• InChIKey: METPUBMTPUYMGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxybutan-2-ol
• IUPAC Traditional name: 4-methoxybutan-2-ol
• Synonyms: 4-methoxybutan-2-ol

Database IDs

• MDL Number: MFCD09753672
• PubChem SID: 164298950
• PubChem CID: 12651695

CALCULATED PROPERTIES

• Acid pKa: 15.589325
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.089017816
• LogD (pH = 7.4): -0.089017816
• Log P: -0.089017816
• Molar Refractivity: 28.589 cm^3
• Polarizability: 11.260503 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.024

Product Information

• Purity: 95%