4-butylbenzene-1,3-diol

• ChemBase ID: 294143
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: Oc1ccc(CCCC)c(O)c1
• Canonical SMILES: CCCCc1ccc(cc1O)O
• InChI: InChI=1S/C10H14O2/c1-2-3-4-8-5-6-9(11)7-10(8)12/h5-7,11-12H,2-4H2,1H3
• InChIKey: CSHZYWUPJWVTMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butylbenzene-1,3-diol
• IUPAC Traditional name: 4-butylbenzene-1,3-diol
• Synonyms: 4-Butylbenzene-1,3-diol

Database IDs

• CAS Number: 18979-61-8
• MDL Number: MFCD01684800
• PubChem SID: 180679674
• PubChem CID: 205912

CALCULATED PROPERTIES

• Acid pKa: 9.552148
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2132044
• LogD (pH = 7.4): 3.2102108
• Log P: 3.2132425
• Molar Refractivity: 48.864 cm^3
• Polarizability: 18.823193 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%