4-ethoxycyclohexan-1-one

• ChemBase ID: 61422
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: C1(=O)CCC(CC1)OCC
• Canonical SMILES: CCOC1CCC(=O)CC1
• InChI: InChI=1S/C8H14O2/c1-2-10-8-5-3-7(9)4-6-8/h8H,2-6H2,1H3
• InChIKey: LVEFFFUKMDNCBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxycyclohexan-1-one
• IUPAC Traditional name: 4-ethoxycyclohexan-1-one
• Synonyms: 1-Ethoxy-4-oxocyclohexane; 4-Ethoxycyclohexan-1-one 97%; 4-Ethoxycyclohexanone

Database IDs

• CAS Number: 23510-92-1
• MDL Number: MFCD16620299
• PubChem SID: 162027163
• PubChem CID: 546470

CALCULATED PROPERTIES

• Acid pKa: 18.77668
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1014102
• LogD (pH = 7.4): 1.1014102
• Log P: 1.1014102
• Molar Refractivity: 39.4167 cm^3
• Polarizability: 15.5047455 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 88-90°C/12mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%