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

• ChemBase ID: 137704
• Molecular Formular: C16H34O3
• Molecular Mass: 274.43936
• Monoisotopic Mass: 274.25079495
• SMILES: CCCCCCCCCCCCOCCOCCO
• Canonical SMILES: CCCCCCCCCCCCOCCOCCO
• InChI: InChI=1S/C16H34O3/c1-2-3-4-5-6-7-8-9-10-11-13-18-15-16-19-14-12-17/h17H,2-16H2,1H3
• InChIKey: AZLWQVJVINEILY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(dodecyloxy)ethoxy]ethan-1-ol
• IUPAC Traditional name: 2-[2-(dodecyloxy)ethoxy]ethanol
• Synonyms: C12E2; 2-(2-Dodecyloxyethoxy)ethanol; Dodecyldiglycol; Diethylene glycol monododecyl ether; 2-(2-Decyloxyethoxy)ethanol; C10E2; Decyldiglycol; Diethylene glycol monodecyl ether; 二甘醇单十二烷基醚; 十二烷基二乙二醇醚; 二乙二醇单十二醚

Database IDs

• CAS Number: 23238-41-7; 3055-93-4
• EC Number: 221-279-7
• MDL Number: MFCD00042658
• Beilstein Number: 1765704; 2351134
• PubChem SID: 24859333; 162231966
• PubChem CID: 76457

CALCULATED PROPERTIES

• Acid pKa: 15.121156
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.26792
• LogD (pH = 7.4): 4.26792
• Log P: 4.26792
• Molar Refractivity: 81.0299 cm^3
• Polarizability: 32.201145 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 °C(lit.)
• Boiling Point: 168-169 °C/0.8 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.904 g/mL at 25 °C(lit.); 0.911 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.445; n20/D 1.448(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: ≥98.0% (GC); 97%
• 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)11(OCH2CH2)2OH; CH3(CH2)9(OCH2CH2)2OH