2-butylbutane-1,3-diol

• ChemBase ID: 85264
• Molecular Formular: C8H18O2
• Molecular Mass: 146.22732
• Monoisotopic Mass: 146.13067982
• SMILES: OC(C(CO)CCCC)C
• Canonical SMILES: CCCCC(C(O)C)CO
• InChI: InChI=1S/C8H18O2/c1-3-4-5-8(6-9)7(2)10/h7-10H,3-6H2,1-2H3
• InChIKey: OTKHZEOSBVSFCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butylbutane-1,3-diol
• IUPAC Traditional name: 2-butylbutane-1,3-diol
• Synonyms: 2-butyl-1,3-butanediol

Database IDs

• MDL Number: MFCD01313114
• PubChem SID: 162072380
• PubChem CID: 2795257

CALCULATED PROPERTIES

• Acid pKa: 14.982576
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0808853
• LogD (pH = 7.4): 1.0808852
• Log P: 1.0808853
• Molar Refractivity: 42.0572 cm^3
• Polarizability: 16.702343 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true