nonan-4-one

• ChemBase ID: 295346
• Molecular Formular: C9H18O
• Molecular Mass: 142.23862
• Monoisotopic Mass: 142.1357652
• SMILES: CCCCCC(=O)CCC
• Canonical SMILES: CCCCCC(=O)CCC
• InChI: InChI=1S/C9H18O/c1-3-5-6-8-9(10)7-4-2/h3-8H2,1-2H3
• InChIKey: TYBCSQFBSWACAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: nonan-4-one
• IUPAC Traditional name: 4-nonanone
• Synonyms: n-Pentyl n-propyl ketone; 4-Nonanone; 4-壬酮

Database IDs

• CAS Number: 4485-09-0
• EC Number: 224-770-4
• MDL Number: MFCD00027286
• PubChem SID: 180680877
• PubChem CID: 78236

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2856262
• LogD (pH = 7.4): 3.2856262
• Log P: 3.2856262
• Molar Refractivity: 43.8526 cm^3
• Polarizability: 17.387396 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 187°C
• Density: 0.819

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 97+%