3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]propane-1,2-diol

• ChemBase ID: 152163
• Molecular Formular: C9H20O7
• Molecular Mass: 240.2509
• Monoisotopic Mass: 240.12090298
• SMILES: C(C(COCC(COCC(CO)O)O)O)O
• Canonical SMILES: OCC(COCC(COCC(CO)O)O)O
• InChI: InChI=1S/C9H20O7/c10-1-7(12)3-15-5-9(14)6-16-4-8(13)2-11/h7-14H,1-6H2
• InChIKey: AGNTUZCMJBTHOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]propane-1,2-diol
• IUPAC Traditional name: 3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]propane-1,2-diol
• Synonyms: 1,3-Bis(2,3-dihydroxypropyl)-2-propanol; Triglycerol; 1,3-双(2,3-二羟丙基)-2-丙醇; 缩三甘油

Database IDs

• CAS Number: 20411-31-8
• MDL Number: MFCD00084755
• Beilstein Number: 1724207
• PubChem SID: 162246308; 24850692
• PubChem CID: 92007

CALCULATED PROPERTIES

• Acid pKa: 13.176851
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -3.193635
• LogD (pH = 7.4): -3.1936357
• Log P: -3.193635
• Molar Refractivity: 54.5281 cm^3
• Polarizability: 22.027185 Å^3
• Polar Surface Area: 119.61 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.30 g/mL at 20 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥80%
• Grade: technical
• Impurities: ≤20% Di- and Tetraglycerol
• Linear Formula: HOCH(CH2OCH2CHOHCH2OH)2

DETAILS

Sigma Aldrich - 17782

Packaging
250 mL in glass bottle