4-(oxolan-2-yl)butan-2-ol

• ChemBase ID: 11116
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: O1C(CCC(O)C)CCC1
• Canonical SMILES: CC(CCC1CCCO1)O
• InChI: InChI=1S/C8H16O2/c1-7(9)4-5-8-3-2-6-10-8/h7-9H,2-6H2,1H3
• InChIKey: JBLNBMHKAAHKDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxolan-2-yl)butan-2-ol
• IUPAC Traditional name: 4-(oxolan-2-yl)butan-2-ol
• Synonyms: 4-(Tetrahydro-furan-2-yl)-butan-2-ol

Database IDs

• CAS Number: 4527-76-8
• MDL Number: MFCD00458139
• PubChem SID: 160974423
• PubChem CID: 227181

CALCULATED PROPERTIES

• Acid pKa: 15.659765
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8939094
• LogD (pH = 7.4): 0.8939094
• Log P: 0.8939094
• Molar Refractivity: 40.4448 cm^3
• Polarizability: 16.049152 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false