7-methyloctan-4-one

• ChemBase ID: 109773
• Molecular Formular: C9H18O
• Molecular Mass: 142.23862
• Monoisotopic Mass: 142.1357652
• SMILES: CCCC(=O)CCC(C)C
• Canonical SMILES: CCCC(=O)CCC(C)C
• InChI: InChI=1S/C9H18O/c1-4-5-9(10)7-6-8(2)3/h8H,4-7H2,1-3H3
• InChIKey: JUTSLBALKVVBQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyloctan-4-one
• IUPAC Traditional name: 4-octanone, 7-methyl-
• Synonyms: ISOAMYL n-PROPYL KETONE

Database IDs

• CAS Number: 20809-46-5
• PubChem SID: 162088942
• PubChem CID: 30313

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1280766
• LogD (pH = 7.4): 3.1280766
• Log P: 3.1280766
• Molar Refractivity: 43.8002 cm^3
• Polarizability: 17.387396 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05212526

MP Biomedicals Rare Chemical collection