2,2-bis({[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl})propane-1,3-diol

• ChemBase ID: 111498
• Molecular Formular: C15H32O10
• Molecular Mass: 372.40858
• Monoisotopic Mass: 372.19954722
• SMILES: OCC(CO)(CO)COCC(CO)(CO)COCC(CO)(CO)CO
• Canonical SMILES: OCC(COCC(CO)(CO)CO)(COCC(CO)(CO)CO)CO
• InChI: InChI=1S/C15H32O10/c16-1-13(2-17,3-18)9-24-11-15(7-22,8-23)12-25-10-14(4-19,5-20)6-21/h16-23H,1-12H2
• InChIKey: PTJWCLYPVFJWMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-bis({[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl})propane-1,3-diol
• IUPAC Traditional name: tripentaerythritol
• Synonyms: TRIPENTAERYTHRITOL; Tripentaerythritol; 三季戊醇

Database IDs

• CAS Number: 78-24-0
• EC Number: 201-097-4
• MDL Number: MFCD00004690
• PubChem SID: 162089614; 24846772
• PubChem CID: 66219

CALCULATED PROPERTIES

• Acid pKa: 13.995934
• H Acceptors: 10
• H Donor: 8
• LogD (pH = 5.5): -5.8923526
• LogD (pH = 7.4): -5.8923526
• Log P: -5.8923526
• Molar Refractivity: 88.1629 cm^3
• Polarizability: 34.99393 Å^3
• Polar Surface Area: 180.3 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 225 °C (dec.)(lit.); 225°C

Safety Information

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

Product Information

• Grade: technical grade
• Linear Formula: (HOCH2)3CCH2OCH2C(CH2OH)2CH2OCH2C(CH2OH)3

DETAILS

MP Biomedicals - 05219526

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 107646

Packaging
25, 500 g in poly bottle