2-methyloctan-4-one

• ChemBase ID: 112369
• Molecular Formular: C9H18O
• Molecular Mass: 142.23862
• Monoisotopic Mass: 142.1357652
• SMILES: CCCCC(=O)CC(C)C
• Canonical SMILES: CCCCC(=O)CC(C)C
• InChI: InChI=1S/C9H18O/c1-4-5-6-9(10)7-8(2)3/h8H,4-7H2,1-3H3
• InChIKey: ICSKJDZASFIJQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyloctan-4-one
• IUPAC Traditional name: 2-methyloctan-4-one
• Synonyms: 2-METHYL-4-OCTANONE; n-Butyl isobutyl ketone; 2-Methyl-4-octanone; 2-甲基-4-辛酮

Database IDs

• CAS Number: 7492-38-8
• MDL Number: MFCD00048808
• PubChem SID: 162098182
• PubChem CID: 522566

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

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 05223637

MP Biomedicals Rare Chemical collection