1,3-bis(benzyloxy)propan-2-ol

• ChemBase ID: 151400
• Molecular Formular: C17H20O3
• Molecular Mass: 272.3389
• Monoisotopic Mass: 272.1412445
• SMILES: c1ccc(cc1)COCC(COCc1ccccc1)O
• Canonical SMILES: OC(COCc1ccccc1)COCc1ccccc1
• InChI: InChI=1S/C17H20O3/c18-17(13-19-11-15-7-3-1-4-8-15)14-20-12-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2
• InChIKey: ARLSYSVVBAMYKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(benzyloxy)propan-2-ol
• IUPAC Traditional name: 1,3-bis(benzyloxy)propan-2-ol
• Synonyms: 1,3-Bis(benzyloxy)-2-propanol; 1,3-Di-O-benzylglycerol; 1,3-Dibenzyloxy-2-propanol; 1,3-Bis(phenylmethoxy)-2-propanol; 1,3-Benzyloxy-2-propanol; 1,3-Dibenzyl Glycerol; 1,3-Dibenzylglycerin; 1,3-Dibenzyloxy-2-hydroxypropane; 1,3-Dibenzyloxy-2-propanol; 1,3-二-O-苄基甘油; 1,3-双(苄氧基)-2-丙醇; 1,3-二苄氧基-2-丙醇

Database IDs

• CAS Number: 6972-79-8
• MDL Number: MFCD00010616
• Beilstein Number: 1986774
• PubChem SID: 24860514; 162245554; 24857343
• PubChem CID: 247614

CALCULATED PROPERTIES

• Acid pKa: 13.679031
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8961852
• LogD (pH = 7.4): 2.896185
• Log P: 2.8961852
• Molar Refractivity: 79.2437 cm^3
• Polarizability: 31.130733 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Pale-Yellow Oil
• Boiling Point: 226-227 °C/3 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.103 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.549; n20/D 1.549(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥97.0% (GC); 97%
• Grade: purum
• Linear Formula: (C6H5CH2OCH2)2CHOH

DETAILS

Sigma Aldrich - 288489

Packaging
5, 25 g in glass bottle
Application
Precursor to antiviral intermediates.1,2

Toronto Research Chemicals - D418080

Having spasmolytic and cholinolytic activity.