4-(2H-1,3-benzodioxol-5-yl)butan-2-ol

• ChemBase ID: 263384
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c12c(OCO1)ccc(c2)CCC(O)C
• Canonical SMILES: CC(CCc1ccc2c(c1)OCO2)O
• InChI: InChI=1S/C11H14O3/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10/h4-6,8,12H,2-3,7H2,1H3
• InChIKey: VJZXAIJPTHVTCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yl)butan-2-ol
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-yl)butan-2-ol
• Synonyms: 4-(2H-1,3-benzodioxol-5-yl)butan-2-ol

Database IDs

• MDL Number: MFCD11149376
• PubChem SID: 164319294
• PubChem CID: 12756226

CALCULATED PROPERTIES

• Acid pKa: 15.652932
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9789344
• LogD (pH = 7.4): 1.9789344
• Log P: 1.9789344
• Molar Refractivity: 52.4156 cm^3
• Polarizability: 20.70381 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.986

Product Information

• Purity: 95%