2-ethoxyethan-1-ol

• ChemBase ID: 1998
• Molecular Formular: C4H10O2
• Molecular Mass: 90.121
• Monoisotopic Mass: 90.06807956
• SMILES: CCOCCO
• Canonical SMILES: OCCOCC
• InChI: InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3
• InChIKey: ZNQVEEAIQZEUHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxyethan-1-ol
• IUPAC Traditional name: 2-ethoxyethanol
• Synonyms: ethylene glycol ethyl ether; oxitol; Ethyl Cellosolve; 2-Ethoxyethanol; Cellosolve®; Ethyl glycol; Ethylene glycol monoethyl ether; 2-Ethoxyethanol; Cellosolve; 2-Ethoxyethanol; ETHYLENE GLYCOL MONOETHYL ETHER; 乙二醇单乙醚; 乙基乙二醇; 2-乙氧基乙醇

Database IDs

• CAS Number: 110-80-5
• EC Number: 203-804-1
• MDL Number: MFCD00002869
• Beilstein Number: 1098271
• Merck Index: 143750
• PubChem SID: 24847824; 46508195; 24845311; 24855521; 24887407; 160965453
• PubChem CID: 8076
• CHEBI ID: 46788
• CHEMBL: 119596
• Chemspider ID: 13836591
• DrugBank ID: DB02249
• KEGG ID: C14687
• Unique Ingredient Identifier: IDK7C2HS09
• Wikipedia Title: 2-Ethoxyethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.12134
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.20874462
• LogD (pH = 7.4): -0.20874463
• Log P: -0.20874462
• Molar Refractivity: 24.0534 cm^3
• Polarizability: 9.428219 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.28
• LOG S: 0.81
• Solubility (Water): 5.85e+02 g/l

PROPERTIES

Physical Property

• Solubility: 1000 mg/mL [DOW CHEMICAL COMPANY (1981)]; miscible in water
• Apperance: clear liquid
• Melting Point: -70 °C; -70°C; -90 °C(lit.); -90°C
• Boiling Point: 134-135°C; 135 °C; 135 °C; 135 °C(lit.); 135°C
• Flash Point: 107.6 °F; 40 °C (closed cup); 42 °C; 44 °C; 44°C(111°F)
• Auto Ignition Point: 238 °C; 460 °F
• Density: .924 g/cm^3 at 24 °C; 0.93 g/mL at 25 °C(lit.); 0.930 g/cm^3, liquid; 0.931
• Refractive Index: 1.4085; n20/D 1.407(lit.); n20/D 1.408
• Vapor Pressure: 3.8 mm Hg at 20 °C; 3.8 mmHg ( 20 °C)
• Vapor Density: 3.0 (air = 1); 3.1 (vs air)
• Absorption Wavelength: λ: 215 nm Amax: 1.00; λ: 225 nm Amax: 0.50; λ: 250 nm Amax: 0.20; λ: 305 nm Amax: 0.01
• Hydrophobicity(logP): -0.32 [HANSCH,C ET AL. (1995)]

Safety Information

• Storage Condition: Room Temperature (15-30°C), Store Under Nitrogen
• RTECS: KK8050000
• European Hazard Symbols: Toxic (T)
• UN Number: 1171; UN1171
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; III
• Australian Hazchem: 2Y
• Risk Statements: 60-61-10-20/21/22; R:10-20/21/22-60-61; R10, R20/21/22,; R60, R61
• Safety Statements: 53-45; S:45-53; S53, S45
• EU Classification: F1
• EU Hazard Identification Number: 3B
• Emergency Response Guidebook(ERG) Number: 127
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• NFPA704:
  

  2

  2
• Explode Limits: 14 %
• GHS Hazard statements: H226-H302-H312-H332-H360FD; H360-H226-H302-H312-H332
• GHS Precautionary statements: P201-P280-P308 + P313; P210-P241-P303+P361+P353-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1171 3/PG 3

Product Information

• Purity: ~99% (GC); ≥97.0%; ≥99%; ≥99.0%; ≥99.5% (GC); ≥99.5% (T); ≥99.8% (GC); 99%
• Grade: analytical standard; puriss. p.a.; ReagentPlus®; SAJ first grade; SAJ special grade; spectrophotometric grade
• Evaporation Residue: <0.001%; ≤0.001%
• Impurities: <0.080% water; <0.10% water; ≤0.005% free acid (as CH3COOH); ≤0.005% peroxides (as H2O2); ≤0.1% water; ≤10 ppm heavy metals (as Pb)
• Cation Traces: Al: ≤5 mg/kg; Ba: ≤0.1 mg/kg; Bi: ≤0.1 mg/kg; Ca: ≤0.5 mg/kg; Cd: ≤0.05 mg/kg; Co: ≤0.02 mg/kg; Cr: ≤0.02 mg/kg; Cu: ≤0.02 mg/kg; Fe: ≤0.2 mg/kg; K: ≤1 mg/kg; Li: ≤0.1 mg/kg; Mg: ≤0.1 mg/kg; Mn: ≤0.02 mg/kg; Mo: ≤0.1 mg/kg; Na: ≤5 mg/kg; Ni: ≤0.02 mg/kg; Pb: ≤0.1 mg/kg; Sr: ≤0.1 mg/kg; Zn: ≤0.5 mg/kg
• Shelf Life: (limited shelf life, expiry date on the label)
• λ: H2O reference
• Linear Formula: C2H5OCH2CH2OH

DETAILS

MP Biomedicals - 02157986

Purity: 99%
1 ml = approx. 0.93 g

DrugBank - DB02249

• Drug Groups: experimental
• External Links: Wikipedia

Sigma Aldrich - E2632

Legal Information
Cellosolve is a registered trademark of Union Carbide

Sigma Aldrich - 02530

Legal Information
Cellosolve is a registered trademark of Union Carbide

Sigma Aldrich - 79109

Legal Information
Cellosolve is a registered trademark of Union Carbide

Sigma Aldrich - 128082

Packaging
1, 4 L in glass bottle
20 L in steel drum
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC
Cellosolve is a registered trademark of Union Carbide

Sigma Aldrich - 09-1689

Legal Information
Cellosolve is a registered trademark of Union Carbide

Sigma Aldrich - 09-1680

Legal Information
Cellosolve is a registered trademark of Union Carbide

Sigma Aldrich - 256374

Packaging
1, 2 L in glass bottle
Legal Information
Cellosolve is a registered trademark of Union Carbide