2-ethylcyclohexan-1-ol

• ChemBase ID: 147769
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: CCC1CCCCC1O
• Canonical SMILES: CCC1CCCCC1O
• InChI: InChI=1S/C8H16O/c1-2-7-5-3-4-6-8(7)9/h7-9H,2-6H2,1H3
• InChIKey: CFYUBZHJDXXXQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylcyclohexan-1-ol
• IUPAC Traditional name: 2-ethylcyclohexanol
• Synonyms: 2-Ethylcyclohexanol, mixture of cis and trans; 2-乙基环己醇（顺反异构体混合物）

Database IDs

• CAS Number: 3760-20-1
• EC Number: 223-174-1
• MDL Number: MFCD00001445
• PubChem SID: 24849943; 162241952
• PubChem CID: 19576

CALCULATED PROPERTIES

• Acid pKa: 18.980656
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0902348
• LogD (pH = 7.4): 2.090235
• Log P: 2.090235
• Molar Refractivity: 38.3481 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: 74-79 °C/12 mmHg(lit.)
• Flash Point: 155 °F; 68 °C
• Density: 0.906 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.464(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 99%
• Linear Formula: C2H5C6H10OH

DETAILS

Sigma Aldrich - 161608

Packaging
10 g in glass bottle