1-methoxy-4-methylpentan-3-one

• ChemBase ID: 275676
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: C(=O)(C(C)C)CCOC
• Canonical SMILES: COCCC(=O)C(C)C
• InChI: InChI=1S/C7H14O2/c1-6(2)7(8)4-5-9-3/h6H,4-5H2,1-3H3
• InChIKey: VUEKVRBSKXKONO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-4-methylpentan-3-one
• IUPAC Traditional name: 1-methoxy-4-methylpentan-3-one
• Synonyms: 1-methoxy-4-methylpentan-3-one

Database IDs

• MDL Number: MFCD14661410
• PubChem SID: 164331586
• PubChem CID: 54593809

CALCULATED PROPERTIES

• Acid pKa: 18.62485
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4126931
• LogD (pH = 7.4): 1.4126931
• Log P: 1.4126931
• Molar Refractivity: 36.549 cm^3
• Polarizability: 14.389824 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.06

Product Information

• Purity: 95%