3-ethylheptan-4-one

• ChemBase ID: 109702
• Molecular Formular: C9H18O
• Molecular Mass: 142.23862
• Monoisotopic Mass: 142.1357652
• SMILES: CCCC(=O)C(CC)CC
• Canonical SMILES: CCCC(=O)C(CC)CC
• InChI: InChI=1S/C9H18O/c1-4-7-9(10)8(5-2)6-3/h8H,4-7H2,1-3H3
• InChIKey: QMQBUTKELHAKRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethylheptan-4-one
• IUPAC Traditional name: 3-ethylheptan-4-one
• Synonyms: 3-ETHYL-4-HEPTANONE

Database IDs

• CAS Number: 1528-25-2
• PubChem SID: 162096301
• PubChem CID: 73713

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3840437
• LogD (pH = 7.4): 3.3840437
• Log P: 3.3840437
• Molar Refractivity: 43.8261 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 - 05212269

MP Biomedicals Rare Chemical collection