1-methoxy-4-methylpentan-2-ol

• ChemBase ID: 272005
• Molecular Formular: C7H16O2
• Molecular Mass: 132.20074
• Monoisotopic Mass: 132.11502975
• SMILES: C(C(O)COC)C(C)C
• Canonical SMILES: COCC(CC(C)C)O
• InChI: InChI=1S/C7H16O2/c1-6(2)4-7(8)5-9-3/h6-8H,4-5H2,1-3H3
• InChIKey: PUBJOYLZVVHMIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-4-methylpentan-2-ol
• IUPAC Traditional name: 1-methoxy-4-methylpentan-2-ol
• Synonyms: 1-methoxy-4-methylpentan-2-ol

Database IDs

• MDL Number: MFCD14691027
• PubChem SID: 164327915
• PubChem CID: 23405791

CALCULATED PROPERTIES

• Acid pKa: 14.460959
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1051326
• LogD (pH = 7.4): 1.1051326
• Log P: 1.1051326
• Molar Refractivity: 37.3972 cm^3
• Polarizability: 14.934643 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.16

Product Information

• Purity: 95%