3-(2,3-dihydroxypropoxy)propane-1,2-diol

• ChemBase ID: 106993
• Molecular Formular: C6H14O5
• Molecular Mass: 166.17236
• Monoisotopic Mass: 166.08412355
• SMILES: OCC(O)COCC(O)CO
• Canonical SMILES: OCC(COCC(CO)O)O
• InChI: InChI=1S/C6H14O5/c7-1-5(9)3-11-4-6(10)2-8/h5-10H,1-4H2
• InChIKey: GPLRAVKSCUXZTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydroxypropoxy)propane-1,2-diol
• IUPAC Traditional name: 3-(2,3-dihydroxypropoxy)propane-1,2-diol
• Synonyms: DIGLYCEROL; 3,3′-Oxydi(1,2-propanediol); Bis(2,3-dihydroxypropyl) ether; α,α′-Diglycerol; 二羧基代二丙醚; 二聚丙三醇; α,α′-二甘油

Database IDs

• CAS Number: 627-82-7
• EC Number: 211-013-8
• MDL Number: MFCD00049316
• Beilstein Number: 1904420
• PubChem SID: 24850690; 162093746
• PubChem CID: 42953

CALCULATED PROPERTIES

• Acid pKa: 13.340334
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.5163245
• LogD (pH = 7.4): -2.516325
• Log P: -2.5163245
• Molar Refractivity: 37.5221 cm^3
• Polarizability: 15.129 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.280 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.489

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: ≥85%
• Grade: technical
• Linear Formula: O(CH2CHOHCH2OH)2

DETAILS

MP Biomedicals - 05202164

MP Biomedicals Rare Chemical collection