2-(cyclohexyloxy)ethan-1-ol

• ChemBase ID: 151690
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: C1CCC(CC1)OCCO
• Canonical SMILES: OCCOC1CCCCC1
• InChI: InChI=1S/C8H16O2/c9-6-7-10-8-4-2-1-3-5-8/h8-9H,1-7H2
• InChIKey: RFHPMEOKJKCEFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohexyloxy)ethan-1-ol
• IUPAC Traditional name: 2-(cyclohexyloxy)ethanol
• Synonyms: 2-(cyclohexyloxy)ethanol; 2-(Cyclohexyloxy)ethanol; 2-(环己氧基)乙醇

Database IDs

• CAS Number: 1817-88-5
• MDL Number: MFCD00134514
• PubChem SID: 162245840; 24863725
• PubChem CID: 224775

CALCULATED PROPERTIES

• Acid pKa: 15.120598
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2337179
• LogD (pH = 7.4): 1.2337179
• Log P: 1.2337179
• Molar Refractivity: 40.319 cm^3
• Polarizability: 16.049152 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 112 °C/20 mmHg(lit.)
• Flash Point: 203 °F; 95 °C
• Density: 0.990 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4630(lit.)
• Hydrophobicity(logP): 1.285

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 99%
• Linear Formula: C6H11OCH2CH2OH

DETAILS

Sigma Aldrich - 380180

Packaging
5 g in glass bottle