3-ethyloctan-4-one

• ChemBase ID: 295584
• Molecular Formular: C10H20O
• Molecular Mass: 156.2652
• Monoisotopic Mass: 156.15141526
• SMILES: CCCCC(=O)C(CC)CC
• Canonical SMILES: CCCCC(=O)C(CC)CC
• InChI: InChI=1S/C10H20O/c1-4-7-8-10(11)9(5-2)6-3/h9H,4-8H2,1-3H3
• InChIKey: XIQNUWMKJWNUCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyloctan-4-one
• IUPAC Traditional name: 3-ethyloctan-4-one
• Synonyms: 3-Ethyl-4-octanone; 3-乙基-4-辛酮

Database IDs

• CAS Number: 19781-29-4
• MDL Number: MFCD00048806
• PubChem SID: 180681115
• PubChem CID: 140602

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8286123
• LogD (pH = 7.4): 3.8286123
• Log P: 3.8286123
• Molar Refractivity: 48.4271 cm^3
• Polarizability: 19.23295 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%