3-(benzyloxy)propane-1,2-diol

• ChemBase ID: 91795
• Molecular Formular: C10H14O3
• Molecular Mass: 182.21636
• Monoisotopic Mass: 182.09429431
• SMILES: O(Cc1ccccc1)CC(CO)O
• Canonical SMILES: OCC(COCc1ccccc1)O
• InChI: InChI=1S/C10H14O3/c11-6-10(12)8-13-7-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2
• InChIKey: LWCIBYRXSHRIAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)propane-1,2-diol
• IUPAC Traditional name: 1,2-propanediol, 3-benzyloxy-
• Synonyms: 1-Benzylglycerol; 3-(Benzyloxy)-1,2-dihydroxypropane; 3-(Benzyloxy)propane-1,2-diol; (±)-1-Benzylglycerol; (±)-Glycerol 1-benzyl ether; (±)-3-Benzyloxy-1,2-propanediol; 3-(Phenylmethoxy)-1,2-propanediol; (RS)-3-(Benzyloxy)-1,2-propanediol; NSC 74241; 1-Benzylglycerol, 95%; 1-O-Benzyl-rac-glycerol; DL-α-O-Benzylglycerol; 3-Benzyloxy-propane-1,2-diol; (±)-1-苄基甘油; (±)-甘油 1-苄醚; (±)-3-苄氧基-1,2-丙二醇

Database IDs

• CAS Number: 4799-67-1
• EC Number: 225-358-7
• MDL Number: MFCD00016633
• Beilstein Number: 3199937
• PubChem SID: 24848324; 162078493; 24891818
• PubChem CID: 98072

CALCULATED PROPERTIES

• Acid pKa: 13.640775
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5285856
• LogD (pH = 7.4): 0.5285854
• Log P: 0.5285856
• Molar Refractivity: 49.8799 cm^3
• Polarizability: 19.622992 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: White Semi Solid
• Boiling Point: 140-145°C; 140-145°C/1 mm
• Density: 1.140 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.533

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant
• RTECS: TY3180000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (HPLC); ≥98%; 97%
• Linear Formula: C6H5CH2OCH2CHOHCH2OH
• Empirical Formula (Hill Notation): C10H14O3

DETAILS

Sigma Aldrich - 13742

Packaging
10 mL in glass bottle

REFERENCES

• Liu, J., et al.: Neuropharmacol., 54, 1 (2007)
• Huber, V., et al.: Bioorg. Med. Chem., 17, 411 (2007)