2-[2-(pentyloxy)ethoxy]ethan-1-ol

• ChemBase ID: 156648
• Molecular Formular: C9H20O3
• Molecular Mass: 176.2533
• Monoisotopic Mass: 176.1412445
• SMILES: CCCCCOCCOCCO
• Canonical SMILES: CCCCCOCCOCCO
• InChI: InChI=1S/C9H20O3/c1-2-3-4-6-11-8-9-12-7-5-10/h10H,2-9H2,1H3
• InChIKey: PWTNRNHDJZLBCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(pentyloxy)ethoxy]ethan-1-ol
• IUPAC Traditional name: 2-[2-(pentyloxy)ethoxy]ethanol
• Synonyms: 2-(2-Pentyloxyethoxy)ethanol; C5E2; Pentyldiglycol; Diethylene glycol monopentyl ether

Database IDs

• CAS Number: 18912-81-7
• MDL Number: MFCD00056660
• Beilstein Number: 1741376
• PubChem SID: 162250785; 24859340
• PubChem CID: 526900

CALCULATED PROPERTIES

• Acid pKa: 15.121156
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1559396
• LogD (pH = 7.4): 1.1559396
• Log P: 1.1559396
• Molar Refractivity: 48.8229 cm^3
• Polarizability: 19.319328 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 110 °C; 230 °F
• Density: 0.942 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.435

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: ≥97.0% (GC)
• Description: non-ionic
• Cation Traces: Ca: ≤50 mg/kg; Cd: ≤50 mg/kg; Co: ≤50 mg/kg; Cr: ≤50 mg/kg; Cu: ≤50 mg/kg; Fe: ≤50 mg/kg; K: ≤50 mg/kg; Mg: ≤50 mg/kg; Mn: ≤50 mg/kg; Na: ≤50 mg/kg; Ni: ≤50 mg/kg; Pb: ≤50 mg/kg; Zn: ≤50 mg/kg
• Linear Formula: CH3(CH2)4(OCH2CH2)2OH