5-methyloctan-2-one

• ChemBase ID: 296018
• Molecular Formular: C9H18O
• Molecular Mass: 142.23862
• Monoisotopic Mass: 142.1357652
• SMILES: CCCC(C)CCC(=O)C
• Canonical SMILES: CCCC(CCC(=O)C)C
• InChI: InChI=1S/C9H18O/c1-4-5-8(2)6-7-9(3)10/h8H,4-7H2,1-3H3
• InChIKey: UPVLGOPSYZTLGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyloctan-2-one
• IUPAC Traditional name: 2-octanone, 5-methyl-
• Synonyms: 5-Methyl-2-octanone; 5-甲基-2-辛酮

Database IDs

• CAS Number: 58654-67-4
• EC Number: 261-382-4
• MDL Number: MFCD00059414
• PubChem SID: 180681549
• PubChem CID: 42802

CALCULATED PROPERTIES

• Acid pKa: 19.64029
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8721094
• LogD (pH = 7.4): 2.8721094
• Log P: 2.8721094
• Molar Refractivity: 43.7743 cm^3
• Polarizability: 17.387396 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 是

Product Information

• Purity: tech. 75%, cont. 5-nonanone ca 10%