4-methylheptan-3-one

• ChemBase ID: 112362
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: CCCC(C)C(=O)CC
• Canonical SMILES: CCCC(C(=O)CC)C
• InChI: InChI=1S/C8H16O/c1-4-6-7(3)8(9)5-2/h7H,4-6H2,1-3H3
• InChIKey: MVLRILUUXLBENA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylheptan-3-one
• IUPAC Traditional name: 4-methylheptan-3-one
• Synonyms: 4-METHYL-3-HEPTANONE; 4-methylheptan-3-one

Database IDs

• CAS Number: 6137-11-7
• MDL Number: MFCD00039949
• PubChem SID: 162098180
• PubChem CID: 22512

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.939475
• LogD (pH = 7.4): 2.939475
• Log P: 2.939475
• Molar Refractivity: 39.2251 cm^3
• Polarizability: 15.542171 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.437

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05223625

MP Biomedicals Rare Chemical collection