octane-1,2,7,8-tetrol

• ChemBase ID: 134488
• Molecular Formular: C8H18O4
• Molecular Mass: 178.22612
• Monoisotopic Mass: 178.12050906
• SMILES: C(CCC(CO)O)CC(CO)O
• Canonical SMILES: OCC(CCCCC(CO)O)O
• InChI: InChI=1S/C8H18O4/c9-5-7(11)3-1-2-4-8(12)6-10/h7-12H,1-6H2
• InChIKey: TZSZOUXLMCRLSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octane-1,2,7,8-tetrol
• IUPAC Traditional name: octane-1,2,7,8-tetrol
• Synonyms: 1,2,7,8-Octanetetrol; 1,2,7,8-辛烷四醇

Database IDs

• CAS Number: 52894-25-4
• EC Number: 258-241-4
• MDL Number: MFCD00011720
• Beilstein Number: 4304920
• PubChem SID: 162228764; 24886750
• PubChem CID: 103699

CALCULATED PROPERTIES

• Acid pKa: 13.968137
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.0028893
• LogD (pH = 7.4): -1.0028894
• Log P: -1.0028893
• Molar Refractivity: 45.1906 cm^3
• Polarizability: 18.006857 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-85 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0%
• Linear Formula: HOCH2CH(OH)(CH2)4CH(OH)CH2OH