(2S)-butane-1,2,4-triol

• ChemBase ID: 89663
• Molecular Formular: C4H10O3
• Molecular Mass: 106.1204
• Monoisotopic Mass: 106.06299418
• SMILES: OCC[C@@H](CO)O
• Canonical SMILES: OCC[C@@H](CO)O
• InChI: InChI=1S/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2/t4-/m0/s1
• InChIKey: ARXKVVRQIIOZGF-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-butane-1,2,4-triol
• IUPAC Traditional name: (2S)-butane-1,2,4-triol
• Synonyms: (S)-(-)-1,2,4-Butanetriol; (2S)-(-)-1,2,4-Trihydroxybutane; (2S)-(-)-Butane-1,2,4-triol; (S)-(-)-1,2,4-丁三醇

Database IDs

• CAS Number: 42890-76-6
• MDL Number: MFCD00063213
• Beilstein Number: 1719408
• PubChem SID: 24857865; 162076526; 24851437
• PubChem CID: 640997

CALCULATED PROPERTIES

• Acid pKa: 14.210914
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.7790543
• LogD (pH = 7.4): -1.7790544
• Log P: -1.7790543
• Molar Refractivity: 25.3815 cm^3
• Polarizability: 10.040576 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 150 °C/0.04 mmHg(lit.); 150°C/0.04mm; 150°C/0.04mm
• Flash Point: >110°C; >110°C(230°F); 110 °C; 230 °F
• Density: 1.19; 1.19 g/mL at 25 °C(lit.); 1.190
• Refractive Index: 1.4750; n20/D 1.475(lit.)
• Optical Rotation: [α]19/D -28±2, c = 1 in methanol; [α]20/D -30±2°, c = 2% in ethanol; -27 (c=1 in methanol)

Safety Information

• Storage Warning: Hygroscopic; Irritant/Hygroscopic
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥95.0% (sum of enantiomers, GC); 96%, ee 99+%; 98%
• Grade: purum
• Optical Purity: ee: 99% (GLC)
• Linear Formula: HOCH2CH2CH(OH)CH2OH

DETAILS

Sigma Aldrich - 296678

Packaging
5, 25 g in glass bottle