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

• ChemBase ID: 140239
• Molecular Formular: C10H14O3
• Molecular Mass: 182.21636
• Monoisotopic Mass: 182.09429431
• SMILES: c1ccc(cc1)COC[C@H](CO)O
• Canonical SMILES: OC[C@@H](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/t10-/m0/s1
• InChIKey: LWCIBYRXSHRIAP-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(benzyloxy)propane-1,2-diol
• IUPAC Traditional name: (2S)-3-(benzyloxy)propane-1,2-diol
• Synonyms: (S)-(-)-3-Benzyloxy-1,2-propanediol; (S)-Glycerol 1-benzyl ether; 1-Benzyl-sn-glycerol; 1-苄基-sn-甘油; (S)-(-)-3-苄氧基-1,2-丙二醇; (S)-甘油 1-苄酯

Database IDs

• CAS Number: 17325-85-8
• MDL Number: MFCD00077914
• Beilstein Number: 2415534
• PubChem SID: 24868322; 162234483
• PubChem CID: 6950841

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

• Melting Point: 24-26 °C(lit.)
• Boiling Point: 261 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Optical Rotation: [α]20/D -4.7°, c = 20 in chloroform; [α]20/D -5.5±0.5°, c = 20% in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (sum of enantiomers, GC); 99%
• Grade: puriss.
• Linear Formula: C6H5CH2OCH2CH(OH)CH2OH

DETAILS

Sigma Aldrich - 447161

Packaging
100, 250 mg in glass bottle