2,2,6,6-tetrakis(hydroxymethyl)cyclohexan-1-ol

• ChemBase ID: 141909
• Molecular Formular: C10H20O5
• Molecular Mass: 220.2628
• Monoisotopic Mass: 220.13107374
• SMILES: C1CC(C(C(C1)(CO)CO)O)(CO)CO
• Canonical SMILES: OCC1(CO)CCCC(C1O)(CO)CO
• InChI: InChI=1S/C10H20O5/c11-4-9(5-12)2-1-3-10(6-13,7-14)8(9)15/h8,11-15H,1-7H2
• InChIKey: ICVIFRMLTBUBGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,6,6-tetrakis(hydroxymethyl)cyclohexan-1-ol
• IUPAC Traditional name: 2,2,6,6-tetrakis(hydroxymethyl)cyclohexan-1-ol
• Synonyms: (2,2,6,6-Tetramethylol)cyclohexanol; 1,1,3,3-Tetra(hydroxymethyl)cyclohexan-2-ol; 2-Hydroxy-1,1,3,3-cyclohexanetetramethanol; 2,2,6,6-Tetrakis(hydroxymethyl)cyclohexanol; (2,2,6,6-四羟甲基)环己醇; 1,1,3,3-四(羟甲基)环己-2-醇; 2-羟基-1,1,3,3-环己四甲醇; 2,2,6,6-四羟甲基环己醇

Database IDs

• CAS Number: 5416-55-7
• EC Number: 226-511-0
• MDL Number: MFCD00068234
• PubChem SID: 162236142; 24882476
• PubChem CID: 79442

CALCULATED PROPERTIES

• Acid pKa: 13.861713
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -2.356444
• LogD (pH = 7.4): -2.356444
• Log P: -2.356444
• Molar Refractivity: 54.1137 cm^3
• Polarizability: 21.62403 Å^3
• Polar Surface Area: 101.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-127 °C

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H20O5

DETAILS

Sigma Aldrich - 632082

Packaging
5 g in glass bottle