1-methoxy-4-methylpentan-2-one

• ChemBase ID: 271968
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: O=C(CC(C)C)COC
• Canonical SMILES: COCC(=O)CC(C)C
• InChI: InChI=1S/C7H14O2/c1-6(2)4-7(8)5-9-3/h6H,4-5H2,1-3H3
• InChIKey: GWPZOSJFNMQZFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14691013
• PubChem SID: 164327878
• PubChem CID: 13108539

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3642819
• LogD (pH = 7.4): 1.3642819
• Log P: 1.3642819
• Molar Refractivity: 36.4247 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): 1.149

Product Information

• Purity: 95%