4-(4-hydroxybutoxy)butan-1-ol

• ChemBase ID: 61601
• Molecular Formular: C8H18O3
• Molecular Mass: 162.22672
• Monoisotopic Mass: 162.12559444
• SMILES: O(CCCCO)CCCCO
• Canonical SMILES: OCCCCOCCCCO
• InChI: InChI=1S/C8H18O3/c9-5-1-3-7-11-8-4-2-6-10/h9-10H,1-8H2
• InChIKey: LYKRIFJRHXXXDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-hydroxybutoxy)butan-1-ol
• IUPAC Traditional name: 4-(4-hydroxybutoxy)butan-1-ol
• Synonyms: 4,4'-Oxybis(butan-1-ol)

Database IDs

• CAS Number: 3403-82-5
• MDL Number: MFCD19982829
• PubChem SID: 162027342
• PubChem CID: 76946

CALCULATED PROPERTIES

• Acid pKa: 15.669716
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.10100977
• LogD (pH = 7.4): -0.10100977
• Log P: -0.10100977
• Molar Refractivity: 44.6171 cm^3
• Polarizability: 17.41344 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%