4-ethylcyclohexan-1-ol

• ChemBase ID: 138173
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: CCC1CCC(CC1)O
• Canonical SMILES: CCC1CCC(CC1)O
• InChI: InChI=1S/C8H16O/c1-2-7-3-5-8(9)6-4-7/h7-9H,2-6H2,1H3
• InChIKey: RVTKUJWGFBADIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethylcyclohexan-1-ol
• IUPAC Traditional name: 4-ethylcyclohexan-1-ol
• Synonyms: 4-Ethylcyclohexanol, mixture of cis and trans; 4-乙基环己醇（顺反异构体混合物）

Database IDs

• CAS Number: 4534-74-1
• EC Number: 224-878-1
• MDL Number: MFCD00001450
• PubChem SID: 162232431; 24851238
• PubChem CID: 78293

CALCULATED PROPERTIES

• Acid pKa: 18.082523
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0122812
• LogD (pH = 7.4): 2.0122812
• Log P: 2.0122812
• Molar Refractivity: 38.4251 cm^3
• Polarizability: 15.356882 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 83.5-84.5 °C/10 mmHg(lit.)
• Flash Point: 172 °F; 78 °C
• Density: 0.889 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.462(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Linear Formula: C2H5C6H10OH