2-ethylcyclohexan-1-one

• ChemBase ID: 276178
• Molecular Formular: C8H14O
• Molecular Mass: 126.19616
• Monoisotopic Mass: 126.10446507
• SMILES: C1(=O)C(CC)CCCC1
• Canonical SMILES: CCC1CCCCC1=O
• InChI: InChI=1S/C8H14O/c1-2-7-5-3-4-6-8(7)9/h7H,2-6H2,1H3
• InChIKey: WKYYYUWKFPFVEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylcyclohexan-1-one
• IUPAC Traditional name: 2-ethylcyclohexan-1-one
• Synonyms: 2-ethylcyclohexan-1-one; 2-Ethylcyclohexanone; 2-乙基环己酮

Database IDs

• CAS Number: 4423-94-3
• MDL Number: MFCD00066306
• PubChem SID: 164332088
• PubChem CID: 20474

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4757493
• LogD (pH = 7.4): 2.4757493
• Log P: 2.4757493
• Molar Refractivity: 37.4229 cm^3
• Polarizability: 14.80832 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.913

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%; 99%