2-(2-hydroxyethoxy)ethan-1-ol

• ChemBase ID: 90256
• Molecular Formular: C4H10O3
• Molecular Mass: 106.1204
• Monoisotopic Mass: 106.06299418
• SMILES: OCCOCCO
• Canonical SMILES: OCCOCCO
• InChI: InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2
• InChIKey: MTHSVFCYNBDYFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethoxy)ethan-1-ol
• IUPAC Traditional name: diethylene glycol
• Synonyms: 2,2′-Oxydiethanol; 2-Hydroxyethyl ether; Bis(2-hydroxyethyl) ether; Diglycol; diethylene glycol; ethylene diglycol; diglycol; 2,2'-oxybisethanol; 3-oxa-1,5-pentanedioldihydroxy diethyl ether; Diethylene glycol; Diethylene glycol; 2,2'-Oxydiethanol; Digol; 1,5-Dihydroxy-3-oxapentane; 2-Hydroxyethoxyethanol; 3-Oxapentamethylene-1,5-diol; 3-Oxapentane-1,5-diol; Ethylene Diglycol; NSC 36391; 2,2′-氧代二乙醇; 2-羟基乙基醚; 二(羟乙基)醚; 二甘醇; 二乙二醇

Database IDs

• CAS Number: 111-46-6
• EC Number: 203-872-2
• MDL Number: MFCD00002882
• Beilstein Number: 969209
• Merck Index: 143119
• PubChem SID: 24889810; 24895513; 162077090; 24845427; 24859283
• PubChem CID: 8117
• CHEBI ID: 46807
• Chemspider ID: 13835180
• KEGG ID: C14689
• Unique Ingredient Identifier: 61BR964293
• Wikipedia Title: Diethylene_glycol

CALCULATED PROPERTIES

• Acid pKa: 14.820126
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2556546
• LogD (pH = 7.4): -1.2556546
• Log P: -1.2556546
• Molar Refractivity: 25.5971 cm^3
• Polarizability: 10.107258 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble50 mg/mL at 20 °C, clear, colorless; miscible in water
• Apperance: APHA: ≤115; APHA: ≤25; colorless; Colorless liquid
• Melting Point: -10 °C(lit.); -10°C; -10.45 °C; -10°C
• Boiling Point: 244–245 °C; 245 °C(lit.); 245-246°C; 245-246°C
• Flash Point: 123 °C; 123°C; 143°C(289°F); 253.4 °F
• Auto Ignition Point: 442 °F
• Density: 1.116 g/mL at 20 °C; 1.118; 1.118 g/mL; 1.118 g/mL at 25 °C(lit.)
• Refractive Index: 1.4470; n20/D 1.447; n20/D 1.447(lit.)
• Vapor Pressure: 0.01 mmHg ( 20 °C)
• Vapor Density: 2.14 (vs air)
• Absorption Wavelength: λ: 260 nm Amax: ≤0.02; λ: 280 nm Amax: ≤0.01
• pH: 5.5-7.0 (25 °C, 50 mg/mL in H2O)

Safety Information

• Storage Warning: Harmful/Hygroscopic/Store under Argon; Hygroscopic
• RTECS: ID5950000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22
• Safety Statements: 46
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• Explode Limits: 2-12.3 %
• GHS Hazard statements: H302
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A
• 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%; ≥98.0% (GC); ≥99% (GC); ≥99.0% (GC); ≥99.5% (GC); 95+%; 99%
• Grade: analytical standard; puriss. p.a.; purum; ReagentPlus®; SAJ first grade
• Suitability: suitable for photographic applications
• Description: non-ionic
• Impurities: ≤0.0005% peroxides (as H2O2); ≤0.001% peroxides (as H2O2); ≤0.01% free acid (as CH3COOH); ≤0.05% water; ≤0.8% ethylene glycol (HOCH2CH2OH); 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; Ca: ≤5 mg/kg; Cd: ≤1 mg/kg; Cd: ≤5 mg/kg; Co: ≤1 mg/kg; Co: ≤5 mg/kg; Cr: ≤1 mg/kg; Cr: ≤5 mg/kg; Cu: ≤1 mg/kg; Cu: ≤5 mg/kg; Fe: ≤2 mg/kg; Fe: ≤5 mg/kg; K: ≤20 mg/kg; K: ≤200 mg/kg; Li: ≤5 mg/kg; Mg: ≤1 mg/kg; Mg: ≤5 mg/kg; Mn: ≤1 mg/kg; Mn: ≤5 mg/kg; Mo: ≤5 mg/kg; Na: ≤20 mg/kg; Na: ≤200 mg/kg; Ni: ≤1 mg/kg; Ni: ≤5 mg/kg; Pb: ≤1 mg/kg; Pb: ≤5 mg/kg; Sr: ≤5 mg/kg; Zn: ≤10 mg/kg; Zn: ≤5 mg/kg
• Antion Traces: chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤50 mg/kg
• Shelf Life: (limited shelf life, expiry date on the label)
• λ: 50 mg/mL in H2O
• Product Line: BioUltra
• Pharmacopeia Traceability: traceable to PhEur Y0000217; traceable to USP 1193265
• Linear Formula: (HOCH2CH2)2O

DETAILS

Sigma Aldrich - H26456

Packaging
1, 4 kg in poly bottle
18 kg in poly drum
25 g in poly bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

REFERENCES

• High-boiling solvent which is widely used in the Huang Minlon modification of the Wolff-Kishner reaction for the reduction of carbonyl groups to methylenes; see Hydrazine monohydrate, A14005.