2-(hexyloxy)ethan-1-ol

• ChemBase ID: 241583
• Molecular Formular: C8H18O2
• Molecular Mass: 146.22732
• Monoisotopic Mass: 146.13067982
• SMILES: OCCOCCCCCC
• Canonical SMILES: CCCCCCOCCO
• InChI: InChI=1S/C8H18O2/c1-2-3-4-5-7-10-8-6-9/h9H,2-8H2,1H3
• InChIKey: UPGSWASWQBLSKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hexyloxy)ethan-1-ol
• IUPAC Traditional name: ethanol, 2-(hexyloxy)-
• Synonyms: 2-(hexyloxy)ethan-1-ol; Ethylene glycol mono(n-hexyl) ether; 2-(n-Hexyloxy)ethanol; 2-(正己氧基)乙醇

Database IDs

• CAS Number: 112-25-4
• EC Number: 203-951-1
• MDL Number: MFCD00045997
• Beilstein Number: 1734691
• PubChem SID: 164297493
• PubChem CID: 8170

CALCULATED PROPERTIES

• Acid pKa: 15.12132
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6474838
• LogD (pH = 7.4): 1.6474837
• Log P: 1.6474838
• Molar Refractivity: 42.3804 cm^3
• Polarizability: 16.774632 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -42°C
• Boiling Point: 208°C
• Flash Point: 94°C(201°F)
• Density: 0.888
• Refractive Index: 1.4330
• Hydrophobicity(logP): 1.899

Safety Information

• RTECS: KL2450000
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2922
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 21/22-34
• Safety Statements: 1/2-26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Hazard statements: H314-H302-H312
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%; 99%