hexane-1,2,6-triol

• ChemBase ID: 110560
• Molecular Formular: C6H14O3
• Molecular Mass: 134.17356
• Monoisotopic Mass: 134.09429431
• SMILES: OCCCCC(O)CO
• Canonical SMILES: OCCCCC(CO)O
• InChI: InChI=1S/C6H14O3/c7-4-2-1-3-6(9)5-8/h6-9H,1-5H2
• InChIKey: ZWVMLYRJXORSEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexane-1,2,6-triol
• IUPAC Traditional name: 1,2,6-hexanetriol
• Synonyms: 1,2,6-Hexanetriol; 1,2,6-Trihydroxyhexane; 1,2,6-HEXANETRIOL; 1,2,6-Trihydroxyhexane; 1,2,6-Hexanetriol; 1,2,6-己三醇; 1,2,6-三羟基己烷; 1,2,6-己三醇

Database IDs

• CAS Number: 106-69-4
• EC Number: 203-424-6
• MDL Number: MFCD00002976
• Beilstein Number: 1304479
• PubChem SID: 24900392; 24877635; 24902008; 162096036
• PubChem CID: 7823

CALCULATED PROPERTIES

• Acid pKa: 14.269095
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.81712294
• LogD (pH = 7.4): -0.817123
• Log P: -0.81712294
• Molar Refractivity: 34.6271 cm^3
• Polarizability: 13.6826 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: light yellow
• Melting Point: -20°C
• Boiling Point: 166-168°C/2mm; 178 °C/5 mmHg(lit.)
• Flash Point: 174.2 °F; 191°C(375°F); 79 °C
• Density: 1.106; 1.109 g/mL at 25 °C(lit.)
• Refractive Index: 1.4760; n20/D 1.476(lit.); n20/D 1.477
• Vapor Pressure: <0.01 mmHg ( 20 °C)
• Vapor Density: 4.63 (vs air)

Safety Information

• Storage Warning: Hygroscopic
• RTECS: MO4650000
• German water hazard class: 1
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥95%; ≥95.0% (GC); 96%
• Grade: Kosher; purum
• Linear Formula: HO(CH2)4CH(OH)CH2OH

DETAILS

Sigma Aldrich - T66206

Packaging
25, 100 g in poly bottle