hexane-1,2,3-triol

• ChemBase ID: 155807
• Molecular Formular: C6H14O3
• Molecular Mass: 134.17356
• Monoisotopic Mass: 134.09429431
• SMILES: CCCC(C(CO)O)O
• Canonical SMILES: CCCC(C(CO)O)O
• InChI: InChI=1S/C6H14O3/c1-2-3-5(8)6(9)4-7/h5-9H,2-4H2,1H3
• InChIKey: XYXCXCJKZRDVPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexane-1,2,3-triol
• IUPAC Traditional name: hexane-1,2,3-triol
• Synonyms: 1,2,3-Hexanetriol; 1,2,3-Hexanetriol solution; Additive Screening Solution 07/Fluka kit no 78374; 1,2,3-Hexanetriol 1 M solution; 1,2,3-Trihydroxyhexane; 1,2,3-己三醇

Database IDs

• CAS Number: 90325-47-6; 25323-24-4
• EC Number: 246-845-0; 231-791-2
• MDL Number: MFCD00043071
• Beilstein Number: 1736286
• PubChem SID: 24877630; 24864421; 162249945
• PubChem CID: 2724429

CALCULATED PROPERTIES

• Acid pKa: 13.340174
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.45534796
• LogD (pH = 7.4): -0.45534843
• Log P: -0.45534793
• Molar Refractivity: 34.0599 cm^3
• Polarizability: 13.6826 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-67°C; 66-69 °C

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 97%
• Cation Traces: Ca: ≤10 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; K: ≤50 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Na: ≤50 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• Antion Traces: chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤50 mg/kg
• Product Line: BioXtra
• Linear Formula: CH3CH2CH2CH(OH)CH(OH)CH2OH

DETAILS

Sigma Aldrich - 52895

Application
Protein crystalization reagent