4-butoxybutan-1-ol

• ChemBase ID: 279495
• Molecular Formular: C8H18O2
• Molecular Mass: 146.22732
• Monoisotopic Mass: 146.13067982
• SMILES: OCCCCOCCCC
• Canonical SMILES: CCCCOCCCCO
• InChI: InChI=1S/C8H18O2/c1-2-3-7-10-8-5-4-6-9/h9H,2-8H2,1H3
• InChIKey: OBXQRJAQMQQZMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butoxybutan-1-ol
• IUPAC Traditional name: 4-butoxybutan-1-ol
• Synonyms: 4-butoxybutan-1-ol

Database IDs

• MDL Number: MFCD16824159
• PubChem SID: 164335405
• PubChem CID: 20111

CALCULATED PROPERTIES

• Acid pKa: 15.970745
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3356688
• LogD (pH = 7.4): 1.3356688
• Log P: 1.3356688
• Molar Refractivity: 42.6884 cm^3
• Polarizability: 16.774632 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.999

Product Information

• Purity: 95%