hexane-1,6-diol

• ChemBase ID: 1962
• Molecular Formular: C6H14O2
• Molecular Mass: 118.17416
• Monoisotopic Mass: 118.09937969
• SMILES: OCCCCCCO
• Canonical SMILES: OCCCCCCO
• InChI: InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2
• InChIKey: XXMIOPMDWAUFGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexane-1,6-diol
• IUPAC Traditional name: 1,6-hexanediol; hexane-1,6-diol
• Synonyms: Hexamethylene glycol; 1,6-Dihydroxyhexane; 1,6-Hexylene glycol; Hexamethylenediol; HDO; 1,6-Hexanediol; HEXAMETHYLENE GLYCOL; 1,6-Hexanediol solution; 1,6-Hexanediol; Hexane-1,6-Diol; 2,3-DIMETHOXYTOLUENE; 1,6-己二醇 溶液; 六亚甲基甘醇; 1,6-己二醇

Database IDs

• CAS Number: 4463-33-6; 629-11-8
• EC Number: 211-074-0; 224-726-4
• MDL Number: MFCD00002985
• Beilstein Number: 1633461
• Merck Index: 144690
• PubChem SID: 46508366; 160965417; 24895435; 24854405; 24889114
• PubChem CID: 12374
• CHEMBL: 458616
• Chemspider ID: 13839416
• DrugBank ID: DB02210
• Unique Ingredient Identifier: ZIA319275I
• Wikipedia Title: 1,6-Hexanediol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.843943
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.25778064
• LogD (pH = 7.4): 0.25778067
• Log P: 0.25778067
• Molar Refractivity: 33.2656 cm^3
• Polarizability: 13.0251875 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.59
• LOG S: -0.15
• Solubility (Water): 8.44e+01 g/l

PROPERTIES

Physical Property

• Solubility: 5000g/L in water; H2O: soluble0.1 g/mL, clear, colorless; soluble in ethanol and acetone, slightly soluble in diethyl ether, insoluble in benzene.
• Melting Point: 38-42 °C; 38-42 °C(lit.); 40-43°C; 41.5°C; 41-43 °C; 42°C
• Boiling Point: 208°C; 243°C; 248-250°C; 250 °C(lit.)
• Flash Point: 102 °C; 147°C(296°F); 215.6 °F
• Auto Ignition Point: 608 °F
• Density: 0.99 g/ml; 1.04 g/ml; 1.120
• Vapor Pressure: 0.53 mmHg ( 20 °C)
• Absorption Wavelength: λ: 260 nm Amax: 0.1; λ: 280 nm Amax: 0.1

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Hygroscopic
• RTECS: MO2100000
• German water hazard class: 1
• TSCA Listed: 是
• Explode Limits: 16 %
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0% (GC); ≥99% C6-Dioles basis (GC); 95+%; 97%; 99%
• Concentration: ~6 M in H2O
• Grade: purum
• Impurities: 0.3-3% water; insoluble matter, passes filter test
• Cation Traces: Al: ≤5 mg/kg; Ba: ≤5 mg/kg; Bi: ≤5 mg/kg; 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; Li: ≤5 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Mo: ≤5 mg/kg; Na: ≤50 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Sr: ≤5 mg/kg; Zn: ≤5 mg/kg
• λ: neat
• Product Line: BioUltra
• Linear Formula: HO(CH2)6OH

DETAILS

MP Biomedicals - 02157782

1 ml = approx. 1.04 g

MP Biomedicals - 05201574

MP Biomedicals Rare Chemical collection

DrugBank - DB02210

Drug information: experimental

Sigma Aldrich - 240117

Packaging
50 g in poly bottle

Sigma Aldrich - H11807

Packaging
1 kg in poly bottle
500 g in poly bottle