1-(2-methoxyethoxy)-3,3-dimethylbutan-2-ol

• ChemBase ID: 277913
• Molecular Formular: C9H20O3
• Molecular Mass: 176.2533
• Monoisotopic Mass: 176.1412445
• SMILES: C(C(O)COCCOC)(C)(C)C
• Canonical SMILES: COCCOCC(C(C)(C)C)O
• InChI: InChI=1S/C9H20O3/c1-9(2,3)8(10)7-12-6-5-11-4/h8,10H,5-7H2,1-4H3
• InChIKey: WUZQZPHRJFAEND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethoxy)-3,3-dimethylbutan-2-ol
• IUPAC Traditional name: 1-(2-methoxyethoxy)-3,3-dimethylbutan-2-ol
• Synonyms: 1-(2-methoxyethoxy)-3,3-dimethylbutan-2-ol

Database IDs

• MDL Number: MFCD16102463
• PubChem SID: 164333823
• PubChem CID: 53621932

CALCULATED PROPERTIES

• Acid pKa: 13.957955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.069543
• LogD (pH = 7.4): 1.0695429
• Log P: 1.069543
• Molar Refractivity: 48.1608 cm^3
• Polarizability: 19.319328 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.894

Product Information

• Purity: 95%