4-ethylcyclohexan-1-one

• ChemBase ID: 69867
• Molecular Formular: C8H14O
• Molecular Mass: 126.19616
• Monoisotopic Mass: 126.10446507
• SMILES: C1(=O)CCC(CC1)CC
• Canonical SMILES: CCC1CCC(=O)CC1
• InChI: InChI=1S/C8H14O/c1-2-7-3-5-8(9)6-4-7/h7H,2-6H2,1H3
• InChIKey: OKSDJGWHKXFVME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethylcyclohexan-1-one
• IUPAC Traditional name: cyclohexanone, 4-ethyl-
• Synonyms: 1-Ethyl-4-oxocyclohexane; 4-Ethylcyclohexan-1-one 99%; 4-Ethylcyclohexanone; 4-Ethylcyclohexanone; 4-乙基环己酮

Database IDs

• CAS Number: 5441-51-0
• EC Number: 226-629-2
• MDL Number: MFCD00001644
• Beilstein Number: 1924964
• PubChem SID: 162035592; 24869812; 24847900
• PubChem CID: 79506

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.219782
• LogD (pH = 7.4): 2.219782
• Log P: 2.219782
• Molar Refractivity: 37.397 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

• Boiling Point: 192-194 °C(lit.); 192-194°C; 192-194°C
• Flash Point: 145 °F; 145.4 °F; 63 °C; 63°C; 63°C(145°F)
• Density: 0.895; 0.895 g/mL at 25 °C(lit.)
• Refractive Index: 1.4515; n20/D 1.452; n20/D 1.452(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: R:36/37/38
• Safety Statements: 23-24/25; S:20-25-26-37/39
• TSCA Listed: false; 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥95.0% (GC); 95+%; 97%; 98%; 99%
• Grade: purum
• Linear Formula: C2H5C6H9(=O)

DETAILS

MP Biomedicals - 05222704

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 129380

Packaging
25 g in glass bottle