hexane-1,5-diol

• ChemBase ID: 146724
• Molecular Formular: C6H14O2
• Molecular Mass: 118.17416
• Monoisotopic Mass: 118.09937969
• SMILES: CC(CCCCO)O
• Canonical SMILES: OCCCCC(O)C
• InChI: InChI=1S/C6H14O2/c1-6(8)4-2-3-5-7/h6-8H,2-5H2,1H3
• InChIKey: UNVGBIALRHLALK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexane-1,5-diol
• IUPAC Traditional name: 2,6-dihydroxyhexane
• Synonyms: 1,5-Hexanediol; 1,5-己二醇

Database IDs

• CAS Number: 928-40-5
• EC Number: 213-171-3
• MDL Number: MFCD00004563
• PubChem SID: 24851866; 162240916
• PubChem CID: 79126

CALCULATED PROPERTIES

• Acid pKa: 16.843887
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.22978698
• LogD (pH = 7.4): 0.22978702
• Log P: 0.22978702
• Molar Refractivity: 33.0834 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: 89-91 °C/0.5 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.981 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.451(lit.)

Safety Information

• RTECS: MO2080000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 99%
• Linear Formula: CH3CH(OH)(CH2)4OH

DETAILS

Sigma Aldrich - 198188

Packaging
1, 5 g in glass bottle