2-{2-[3-(benzyloxy)-2-hydroxypropoxy]ethoxy}ethan-1-ol

• ChemBase ID: 137912
• Molecular Formular: C14H22O5
• Molecular Mass: 270.32148
• Monoisotopic Mass: 270.1467238
• SMILES: c1ccc(cc1)COCC(COCCOCCO)O
• Canonical SMILES: OCCOCCOCC(COCc1ccccc1)O
• InChI: InChI=1S/C14H22O5/c15-6-7-17-8-9-18-11-14(16)12-19-10-13-4-2-1-3-5-13/h1-5,14-16H,6-12H2
• InChIKey: NBHGNLCQKXLUAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(benzyloxy)-2-hydroxypropoxy]ethoxy}ethan-1-ol
• IUPAC Traditional name: 2-{2-[3-(benzyloxy)-2-hydroxypropoxy]ethoxy}ethanol
• Synonyms: 1-[2-(2-Hydroxyethoxy)ethoxy]-3-benzyloxy-2-propanol; 1-(Benzyloxymethyl)tri(ethylene glycol); 1-[2-(2-羟乙氧基)乙氧基]-3-苄氧基-2-丙醇; 1-(苄氧甲基)三(乙二醇)

Database IDs

• CAS Number: 114951-76-7
• MDL Number: MFCD15141950
• PubChem SID: 24870777; 162232172
• PubChem CID: 4049153

CALCULATED PROPERTIES

• Acid pKa: 13.664273
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.43463457
• LogD (pH = 7.4): 0.43463436
• Log P: 0.4346346
• Molar Refractivity: 71.9669 cm^3
• Polarizability: 28.396547 Å^3
• Polar Surface Area: 68.15 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.134 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.513(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• 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: 98%
• Linear Formula: C6H5CH2OCH2CH(OH)CH2(OCH2CH2)2OH

DETAILS

Sigma Aldrich - 471992

Application
Starting material for 388424 and other crown ethers.1