2,2-dimethylpentan-3-one

• ChemBase ID: 85927
• Molecular Formular: C7H14O
• Molecular Mass: 114.18546
• Monoisotopic Mass: 114.10446507
• SMILES: O=C(C(C)(C)C)CC
• Canonical SMILES: CCC(=O)C(C)(C)C
• InChI: InChI=1S/C7H14O/c1-5-6(8)7(2,3)4/h5H2,1-4H3
• InChIKey: VLNUTKMHYLQCQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylpentan-3-one
• IUPAC Traditional name: 3-pentanone, 2,2-dimethyl-
• Synonyms: 2,2-Dimethyl-3-oxopentane; Ethyl tert-butyl ketone; 2,2-Dimethylpentan-3-one

Database IDs

• CAS Number: 564-04-5
• MDL Number: MFCD00039918
• PubChem SID: 162073043
• PubChem CID: 136363

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.606352
• LogD (pH = 7.4): 2.606352
• Log P: 2.606352
• Molar Refractivity: 34.5241 cm^3
• Polarizability: 13.697401 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.778

Safety Information

• Storage Warning: Highly Flammable

Product Information

• Purity: 95%