ethane-1,2-diol; propane-1,2,3-triol; propane-1,3-diol

• ChemBase ID: 148294
• Molecular Formular: C8H22O7
• Molecular Mass: 230.25608
• Monoisotopic Mass: 230.13655304
• SMILES: C(CO)CO.C(CO)O.C(C(CO)O)O
• Canonical SMILES: OCC(CO)O.OCCCO.OCCO
• InChI: InChI=1S/C3H8O3.C3H8O2.C2H6O2/c4-1-3(6)2-5;4-2-1-3-5;3-1-2-4/h3-6H,1-2H2;4-5H,1-3H2;3-4H,1-2H2
• InChIKey: ZTVLGYSTCFTIBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethane-1,2-diol; propane-1,2,3-triol; propane-1,3-diol
• IUPAC Traditional name: ethylene glycol; glycerol; propanediol
• Synonyms: Glycerol ethoxylate-co-propoxylate triol; PPG-66-甘油聚醚-12

Database IDs

• CAS Number: 51258-15-2
• MDL Number: MFCD00197863
• PubChem SID: 24865627; 162242470
• PubChem CID: 16212640

CALCULATED PROPERTIES

• Acid pKa: 13.605499
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.839014
• LogD (pH = 7.4): -1.8390143
• Log P: -1.839014
• Molar Refractivity: 20.5161 cm^3
• Polarizability: 8.232059 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >113 °C; >235.4 °F
• Density: 1.063 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.462(lit.)

Safety Information

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

Product Information

• Mol. Weight: average Mn ~2,600
• Linear Formula: HO(C3H6O)x(CH2CH2O)yCH[CH2(OCH2CH2)y(OC3H6)xOH]2

DETAILS

Sigma Aldrich - 409189

Packaging
500 mL in glass bottle