1,3-diethoxypropan-2-ol

• ChemBase ID: 278060
• Molecular Formular: C7H16O3
• Molecular Mass: 148.20014
• Monoisotopic Mass: 148.10994437
• SMILES: C(O)(COCC)COCC
• Canonical SMILES: CCOCC(COCC)O
• InChI: InChI=1S/C7H16O3/c1-3-9-5-7(8)6-10-4-2/h7-8H,3-6H2,1-2H3
• InChIKey: WIHIUTUAHOZVLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethoxypropan-2-ol
• IUPAC Traditional name: 1,3-diethoxypropan-2-ol
• Synonyms: Glycerol 1,3-diethyl ether; 1,3-Diethoxy-2-propanol; 1,3-diethoxypropan-2-ol; 1,3-二乙氧基-2-丙醇

Database IDs

• CAS Number: 4043-59-8
• EC Number: 223-736-6
• MDL Number: MFCD00026934
• PubChem SID: 164333970
• PubChem CID: 77664

CALCULATED PROPERTIES

• Acid pKa: 13.68076
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16085489
• LogD (pH = 7.4): 0.16085467
• Log P: 0.16085489
• Molar Refractivity: 39.5157 cm^3
• Polarizability: 15.65072 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 191-192°C
• Density: 0.950
• Refractive Index: 1.4120
• Hydrophobicity(logP): 0.109

Safety Information

• RTECS: UB1476750
• TSCA Listed: 否

Product Information

• Purity: 95%; 95+%; 96%