3-(benzyloxy)(2H5)propane-1,2-diol

• ChemBase ID: 135018
• Molecular Formular: C10H14O3
• Molecular Mass: 182.21636
• Monoisotopic Mass: 182.09429431
• SMILES: C(C(COCc1ccccc1)O)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)(^2H₅)propane-1,2-diol
• IUPAC Traditional name: 3-(benzyloxy)(^2H₅)propane-1,2-diol
• Synonyms: DL-3-Benzyloxy-1,2-propane-1,1,2,3,3-d5-diol; DL-3-苄氧基-1,2-丙二醇-1,1,2,3,3-d5

Database IDs

• MDL Number: MFCD04118260
• PubChem SID: 162229293
• PubChem CID: 71309034

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: 19.623 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25-29 °C(lit.)
• Mass Shift: M+5

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 187.16 by atom % calculation
• Linear Formula: C6H5CH2OCD2CD(OH)CD2OH

DETAILS

Sigma Aldrich - 614580

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.