1-methoxy-3-methylbutan-2-ol

• ChemBase ID: 285786
• Molecular Formular: C6H14O2
• Molecular Mass: 118.17416
• Monoisotopic Mass: 118.09937969
• SMILES: C(C(C)C)(O)COC
• Canonical SMILES: COCC(C(C)C)O
• InChI: InChI=1S/C6H14O2/c1-5(2)6(7)4-8-3/h5-7H,4H2,1-3H3
• InChIKey: XFYWHZOKFISCGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-3-methylbutan-2-ol
• IUPAC Traditional name: 1-methoxy-3-methylbutan-2-ol
• Synonyms: 1-methoxy-3-methylbutan-2-ol

Database IDs

• MDL Number: MFCD14691023
• PubChem SID: 180671317
• PubChem CID: 61553086

CALCULATED PROPERTIES

• Acid pKa: 14.188348
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.73851764
• LogD (pH = 7.4): 0.7385176
• Log P: 0.73851764
• Molar Refractivity: 32.7192 cm^3
• Polarizability: 13.096364 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.631

Product Information

• Purity: 95%