1-{[1-(2-hydroxypropoxy)propan-2-yl]oxy}propan-2-ol

• ChemBase ID: 111526
• Molecular Formular: C9H20O4
• Molecular Mass: 192.2527
• Monoisotopic Mass: 192.13615912
• SMILES: CC(O)COCC(C)OCC(C)O
• Canonical SMILES: CC(OCC(O)C)COCC(O)C
• InChI: InChI=1S/C9H20O4/c1-7(10)4-12-6-9(3)13-5-8(2)11/h7-11H,4-6H2,1-3H3
• InChIKey: LEQCJROTXBYLEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2-hydroxypropoxy)propan-2-yl]oxy}propan-2-ol
• IUPAC Traditional name: 1-{[1-(2-hydroxypropoxy)propan-2-yl]oxy}propan-2-ol
• Synonyms: TRIPROPYLENE GLYCOL; Tripropylene glycol; 三丙二醇

Database IDs

• CAS Number: 1638-16-0; 24800-44-0
• EC Number: 246-466-0
• MDL Number: MFCD00014405
• PubChem SID: 162098128
• PubChem CID: 92896

CALCULATED PROPERTIES

• Acid pKa: 14.552178
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.052905023
• LogD (pH = 7.4): -0.052905053
• Log P: -0.052905023
• Molar Refractivity: 49.897 cm^3
• Polarizability: 19.972681 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Boiling Point: 268°C
• Density: 1.018
• Refractive Index: 1.4443

Safety Information

• TSCA Listed: 是
• GHS Hazard statements: H303
• GHS Precautionary statements: P312

DETAILS

MP Biomedicals - 05219687

MP Biomedicals Rare Chemical collection