octane-1,8-diol

• ChemBase ID: 68886
• Molecular Formular: C8H18O2
• Molecular Mass: 146.22732
• Monoisotopic Mass: 146.13067982
• SMILES: C(CCCCCCCO)O
• Canonical SMILES: OCCCCCCCCO
• InChI: InChI=1S/C8H18O2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2
• InChIKey: OEIJHBUUFURJLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octane-1,8-diol
• IUPAC Traditional name: 1,8-octanediol
• Synonyms: 1,8-Octanediol; OCTAMETHYLENE GLYCOL; 1,8-Octanediol; Octamethylene glycol; 1,8-Octanediol; 1,8-Dihydroxyoctane; Octane-1,8-diol; 伸辛二醇; 1,8-辛二醇

Database IDs

• CAS Number: 629-41-4
• EC Number: 211-090-8; 214-254-7
• MDL Number: MFCD00002989
• Beilstein Number: 1633499
• PubChem SID: 162034616; 24886735; 24897977
• PubChem CID: 69420
• Wikipedia Title: Octane-1,8-diol

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1469179
• LogD (pH = 7.4): 1.1469179
• Log P: 1.1469179
• Molar Refractivity: 42.4676 cm^3
• Polarizability: 16.702343 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White solid
• Melting Point: 57 - 61°C; 57-61 °C(lit.); 58-61 °C; 58-61°C; 59-61°C
• Boiling Point: 171-173°C/20mm; 172 °C (at 20 mmHg); 172 °C/20 mmHg(lit.); 71-73°C/20mm
• Flash Point: >110°C; 120 °C; 148 °C; 148°C(298°F); 248 °F

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• Safety Statements: S24/25
• TSCA Listed: false; 否
• NFPA704:
  

  0

  1

  0
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (GC); 95+%; 97%; 98%; 98+%
• Grade: purum
• Linear Formula: HO(CH2)8OH

DETAILS

MP Biomedicals - 05217343

MP Biomedicals Rare Chemical collection

Sigma Aldrich - O3303

Packaging
25, 100 g in poly bottle