2-cyclohexylethan-1-ol

• ChemBase ID: 140102
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: C1CCC(CC1)CCO
• Canonical SMILES: OCCC1CCCCC1
• InChI: InChI=1S/C8H16O/c9-7-6-8-4-2-1-3-5-8/h8-9H,1-7H2
• InChIKey: QJQZRLXDLORINA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexylethan-1-ol
• IUPAC Traditional name: cyclohexaneethanol
• Synonyms: (2-Hydroxyethyl)cyclohexane; 2-Cyclohexylethanol; 2-Cyclohexylethanol; 2-cyclohexylethan-1-ol; 2-Cyclohexylethyl alcohol; (2-羟乙基)环己烷; 2-环己基乙醇

Database IDs

• CAS Number: 4442-79-9
• EC Number: 224-672-1
• MDL Number: MFCD00001525
• Beilstein Number: 1848152
• PubChem SID: 24891959; 162234346; 24857606
• PubChem CID: 20508

CALCULATED PROPERTIES

• Acid pKa: 17.086626
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9623212
• LogD (pH = 7.4): 1.9623212
• Log P: 1.9623212
• Molar Refractivity: 38.6843 cm^3
• Polarizability: 15.356882 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -20°C
• Boiling Point: 206-207 °C/745 mmHg(lit.); 206-207°C
• Flash Point: 186.8 °F; 86 °C; 86°C(186°F)
• Density: 0.919 g/mL at 25 °C(lit.); 0.920
• Refractive Index: 1.4650; n20/D 1.465(lit.); n20/D 1.466
• Hydrophobicity(logP): 2.415

Safety Information

• RTECS: KK3528000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 21/22
• Safety Statements: 23-36/37-60; 26-28-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312; H302-H312-H227
• GHS Precautionary statements: P210-P280-P302+P352-P322-P403+P235-P501A; P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC); 95%; 98%; 99%
• Grade: purum
• Linear Formula: C6H11CH2CH2OH

DETAILS

Sigma Aldrich - C105104

Packaging
5, 100, 500 mL in glass bottle