3,5-dimethyloctan-4-one

• ChemBase ID: 295642
• Molecular Formular: C10H20O
• Molecular Mass: 156.2652
• Monoisotopic Mass: 156.15141526
• SMILES: CCCC(C)C(=O)C(C)CC
• Canonical SMILES: CCCC(C(=O)C(CC)C)C
• InChI: InChI=1S/C10H20O/c1-5-7-9(4)10(11)8(3)6-2/h8-9H,5-7H2,1-4H3
• InChIKey: HIYIOWIWNUWNKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyloctan-4-one
• IUPAC Traditional name: 3,5-dimethyloctan-4-one
• Synonyms: 2-Pentyl 2-butyl ketone; 3,5-Dimethyl-4-octanone, erythro + threo; 3,5-二甲基-4-辛烷,赤式+苏式

Database IDs

• CAS Number: 7335-17-3
• MDL Number: MFCD00027147
• PubChem SID: 180681173
• PubChem CID: 545932

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.92703
• LogD (pH = 7.4): 3.92703
• Log P: 3.92703
• Molar Refractivity: 48.4006 cm^3
• Polarizability: 19.23295 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%