hexane-1,2-diol

• ChemBase ID: 148413
• Molecular Formular: C6H14O2
• Molecular Mass: 118.17416
• Monoisotopic Mass: 118.09937969
• SMILES: CCCCC(CO)O
• Canonical SMILES: CCCCC(CO)O
• InChI: InChI=1S/C6H14O2/c1-2-3-4-6(8)5-7/h6-8H,2-5H2,1H3
• InChIKey: FHKSXSQHXQEMOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexane-1,2-diol
• IUPAC Traditional name: hexane-1,2-diol
• Synonyms: 1,2-Hexanediol; 1,2-Dihydroxyhexane; DL-1,2-己二醇; 1,2-己二醇

Database IDs

• CAS Number: 6920-22-5
• EC Number: 230-029-6
• MDL Number: MFCD00010737
• Beilstein Number: 1719244
• PubChem SID: 162242589; 24852791; 24874659
• PubChem CID: 94335

CALCULATED PROPERTIES

• Acid pKa: 14.2691765
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.61955565
• LogD (pH = 7.4): 0.6195556
• Log P: 0.61955565
• Molar Refractivity: 32.6984 cm^3
• Polarizability: 13.0251875 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 223-224 °C(lit.); 223-224°C
• Flash Point: 122 °C; 122°C(251°F); 251.6 °F; 252 °F
• Density: 0.951; 0.951 g/mL at 25 °C(lit.)
• Refractive Index: 1.4420; n20/D 1.442; n20/D 1.442(lit.)

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (GC); 97%; 98%
• Grade: purum
• Linear Formula: CH3(CH2)3CH(OH)CH2OH

DETAILS

Sigma Aldrich - 213691

Packaging
10, 50 g in glass bottle