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

• ChemBase ID: 2071
• Molecular Formular: C6H14O4
• Molecular Mass: 150.17296
• Monoisotopic Mass: 150.08920893
• SMILES: OCCOCCOCCO
• Canonical SMILES: OCCOCCOCCO
• InChI: InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2
• InChIKey: ZIBGPFATKBEMQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-hydroxyethoxy)ethoxy]ethan-1-ol
• IUPAC Traditional name: triethylene glycol
• Synonyms: Triethylene glycol; Trigol; 2,2'-(Ethane-1,2-diylbis(oxy))diethanol; 2-[2-(2-Hydroxy-Ethoxy)-Ethoxy]-Ethanol; Triglycol; Triethylene glycol; 三甘醇; 三乙二醇

Database IDs

• CAS Number: 112-27-6
• EC Number: 203-953-2
• MDL Number: MFCD00002880
• Beilstein Number: 969357
• Merck Index: 149670
• PubChem SID: 46508642; 24889362; 24900333; 160965525; 24890095; 24889363
• PubChem CID: 8172
• Wikipedia Title: Triethylene_glycol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.820126
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3026301
• LogD (pH = 7.4): -1.3026301
• Log P: -1.3026301
• Molar Refractivity: 36.6406 cm^3
• Polarizability: 14.49842 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.12
• LOG S: 0.35
• Solubility (Water): 3.36e+02 g/l

PROPERTIES

Physical Property

• Solubility: H2O: soluble50 mg/mL at 20 °C, clear, colorless
• Apperance: Colorless liquid
• Melting Point: -7 °C(lit.); -7°C; -7°C
• Boiling Point: 125-127 °C/0.1 mmHg(lit.); 284-288°C; 285°C
• Flash Point: 165°C(329°F); 166 °C; 330.8 °F
• Auto Ignition Point: 699 °F
• Density: 1.1 g/mL; 1.124 g/mL at 20 °C(lit.); 1.125
• Refractive Index: 1.4555; n20/D 1.455(lit.); n20/D 1.456
• Vapor Pressure: <0.01 mmHg ( 20 °C)
• Vapor Density: 5.2 (vs air)
• Absorption Wavelength: λ: 260 nm Amax: 0.06; λ: 280 nm Amax: 0.03
• pH: 5.5-7.0 (25 °C, 50 mg/mL in H2O)

Safety Information

• Storage Warning: Hygroscopic
• RTECS: YE4550000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38; 37
• Safety Statements: 26-36; 26-37-60; R
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• Explode Limits: 9.2 %
• GHS Hazard statements: H315-H319-H335; H335
• GHS Precautionary statements: P261; P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥96.0%; ≥97.0% (GC); ≥99.0% (GC); 98%; 99%
• Grade: puriss.; purum; ReagentPlus®; SAJ first grade
• Impurities: ≤0.01% peroxides (as H2O2); ≤0.08% water; ≤0.1% water; insoluble matter, passes filter test
• Cation Traces: Al: ≤5 mg/kg; As: ≤0.1 mg/kg; Ba: ≤5 mg/kg; Bi: ≤5 mg/kg; Ca: ≤10 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; K: ≤200 mg/kg; Li: ≤5 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Mo: ≤5 mg/kg; Na: ≤200 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Sr: ≤5 mg/kg; Zn: ≤5 mg/kg
• Antion Traces: chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤50 mg/kg
• λ: 50 mg/mL in H2O
• Product Line: BioUltra
• Linear Formula: HO(CH2CH2O)2CH2CH2OH

DETAILS

DrugBank - DB02327

Drug information: experimental

Sigma Aldrich - T59455

Packaging
1, 3 kg in poly bottle
20 kg in steel drum
25 g in poly bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC