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

• ChemBase ID: 145266
• Molecular Formular: C12H26O5
• Molecular Mass: 250.33184
• Monoisotopic Mass: 250.17802393
• SMILES: CCC(CO)(CO)COCC(CC)(CO)CO
• Canonical SMILES: CCC(COCC(CO)(CO)CC)(CO)CO
• InChI: InChI=1S/C12H26O5/c1-3-11(5-13,6-14)9-17-10-12(4-2,7-15)8-16/h13-16H,3-10H2,1-2H3
• InChIKey: WMYINDVYGQKYMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-2-{[2-ethyl-3-hydroxy-2-(hydroxymethyl)propoxy]methyl}propane-1,3-diol
• IUPAC Traditional name: DI(trimethylolpropane)
• Synonyms: 2,2′-Oxybis(methylene)bis(2-ethyl-1,3-propanediol); Di(trimethylolpropane); 2,2′-氧代双(亚甲基)双(2-乙基-1,3-丙二醇); 二(三羟甲基丙烷)

Database IDs

• CAS Number: 23235-61-2
• EC Number: 245-509-0
• MDL Number: MFCD00192117
• Beilstein Number: 1860782
• PubChem SID: 24866062; 162239474
• PubChem CID: 90038

CALCULATED PROPERTIES

• Acid pKa: 14.368021
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.8647898
• LogD (pH = 7.4): -0.86478984
• Log P: -0.8647898
• Molar Refractivity: 65.5979 cm^3
• Polarizability: 26.055662 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-111 °C(lit.)
• Boiling Point: 215 °C/4 mmHg(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: O[CH2C(C2H5)(CH2OH)2]2

DETAILS

Sigma Aldrich - 416134

Packaging
1 kg in glass bottle
250 g in glass bottle