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

• ChemBase ID: 107135
• Molecular Formular: C10H22O7
• Molecular Mass: 254.27748
• Monoisotopic Mass: 254.13655304
• SMILES: OCC(CO)(CO)COCC(CO)(CO)CO
• Canonical SMILES: OCC(COCC(CO)(CO)CO)(CO)CO
• InChI: InChI=1S/C10H22O7/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16/h11-16H,1-8H2
• InChIKey: TXBCBTDQIULDIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl}-2-(hydroxymethyl)propane-1,3-diol
• IUPAC Traditional name: dipentaerythritol
• Synonyms: Dipentaerythritol; DIPENTAERYTHRITOL; 2,2'-(Oxybis(methylene))bis(2-(hydroxymethyl)propane-1,3-diol); 双季戊四醇; 二季戊四醇

Database IDs

• CAS Number: 126-58-9
• EC Number: 204-794-1
• MDL Number: MFCD00004691
• PubChem SID: 162093031; 24893600
• PubChem CID: 31352

CALCULATED PROPERTIES

• Acid pKa: 14.120992
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -4.3154693
• LogD (pH = 7.4): -4.3154697
• Log P: -4.3154693
• Molar Refractivity: 59.9453 cm^3
• Polarizability: 23.77203 Å^3
• Polar Surface Area: 130.61 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 215-218 °C(lit.); 215-218°C

Safety Information

• Storage Warning: Hygroscopic
• German water hazard class: 1
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%; tech. 90%
• Grade: technical grade
• Linear Formula: (HOCH2)3CCH2OCH2C(CH2OH)3

DETAILS

MP Biomedicals - 05202699

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D203203

Packaging
500 g in poly bottle