2-methylheptan-4-one

• ChemBase ID: 107939
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: CCCC(=O)CC(C)C
• Canonical SMILES: CCCC(=O)CC(C)C
• InChI: InChI=1S/C8H16O/c1-4-5-8(9)6-7(2)3/h7H,4-6H2,1-3H3
• InChIKey: AKRJXOYALOGLHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylheptan-4-one
• IUPAC Traditional name: 4-heptanone, 2-methyl-
• Synonyms: ISOBUTYL n-PROPYL KETONE

Database IDs

• CAS Number: 626-33-5
• PubChem SID: 162090129
• PubChem CID: 69378

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.683508
• LogD (pH = 7.4): 2.683508
• Log P: 2.683508
• Molar Refractivity: 39.1992 cm^3
• Polarizability: 15.542171 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05205529

MP Biomedicals Rare Chemical collection