3-{[1,3-bis(oxiran-2-ylmethoxy)propan-2-yl]oxy}propane-1,2-diol

• ChemBase ID: 147037
• Molecular Formular: C12H22O7
• Molecular Mass: 278.29888
• Monoisotopic Mass: 278.13655304
• SMILES: C1C(O1)COCC(COCC1CO1)OCC(CO)O
• Canonical SMILES: OCC(COC(COCC1OC1)COCC1OC1)O
• InChI: InChI=1S/C12H22O7/c13-1-9(14)2-17-10(3-15-5-11-7-18-11)4-16-6-12-8-19-12/h9-14H,1-8H2
• InChIKey: HHEORJZSUXVOSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1,3-bis(oxiran-2-ylmethoxy)propan-2-yl]oxy}propane-1,2-diol
• IUPAC Traditional name: 3-{[1,3-bis(oxiran-2-ylmethoxy)propan-2-yl]oxy}propane-1,2-diol
• Synonyms: 3-[Bis(glycidyloxymethyl)methoxy]-1,2-propanediol; 3-[双(缩水甘油氧甲基)甲氧基]-1,2-丙二醇

Database IDs

• CAS Number: 143193-32-2
• MDL Number: MFCD00134512
• PubChem SID: 162241229
• PubChem CID: 12598191

CALCULATED PROPERTIES

• Acid pKa: 13.640587
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.5475383
• LogD (pH = 7.4): -1.5475385
• Log P: -1.5475383
• Molar Refractivity: 64.5139 cm^3
• Polarizability: 26.268827 Å^3
• Polar Surface Area: 89.91 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Grade: technical grade
• Empirical Formula (Hill Notation): C12H22O7