octane-1,2,3-triol

• ChemBase ID: 153182
• Molecular Formular: C8H18O3
• Molecular Mass: 162.22672
• Monoisotopic Mass: 162.12559444
• SMILES: CCCCCC(C(CO)O)O
• Canonical SMILES: CCCCCC(C(CO)O)O
• InChI: InChI=1S/C8H18O3/c1-2-3-4-5-7(10)8(11)6-9/h7-11H,2-6H2,1H3
• InChIKey: QSQGNBGEHSFMAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octane-1,2,3-triol
• IUPAC Traditional name: octane-1,2,3-triol
• Synonyms: Additive Screening Solution 10/Fluka kit no 78374; 1,2,3-Octanetriol Isomer H 0.1 M solution; 1,2,3-Octanetriol solution; Additive Screening Solution 11/Fluka kit no 78374; 1,2,3-Octanetriol Isomer T (74888) 1 M solution

Database IDs

• CAS Number: 112196-85-7
• EC Number: 231-791-2
• MDL Number: MFCD00043382
• PubChem SID: 24890398; 162247321; 24880265
• PubChem CID: 4260354

CALCULATED PROPERTIES

• Acid pKa: 13.340084
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.43378937
• LogD (pH = 7.4): 0.4337889
• Log P: 0.4337894
• Molar Refractivity: 43.2619 cm^3
• Polarizability: 17.343134 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C