1-(2,2-diethoxyethoxy)-4-methoxybenzene

• ChemBase ID: 150425
• Molecular Formular: C13H20O4
• Molecular Mass: 240.2955
• Monoisotopic Mass: 240.13615912
• SMILES: CCOC(COc1ccc(cc1)OC)OCC
• Canonical SMILES: CCOC(COc1ccc(cc1)OC)OCC
• InChI: InChI=1S/C13H20O4/c1-4-15-13(16-5-2)10-17-12-8-6-11(14-3)7-9-12/h6-9,13H,4-5,10H2,1-3H3
• InChIKey: XWIJNGRJPFEZIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-diethoxyethoxy)-4-methoxybenzene
• IUPAC Traditional name: 1-(2,2-diethoxyethoxy)-4-methoxybenzene
• Synonyms: 4-Methoxyphenoxyacetaldehyde diethyl acetal; 4-甲氧苯氧基乙醛二乙基缩醛

Database IDs

• CAS Number: 69034-13-5
• MDL Number: MFCD00192269
• PubChem SID: 162244586; 24866628
• PubChem CID: 251315

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6034462
• LogD (pH = 7.4): 2.6034462
• Log P: 2.6034462
• Molar Refractivity: 65.3062 cm^3
• Polarizability: 25.960423 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 292-294 °C(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.03 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.494(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CH3OC6H4OCH2CH(OC2H5)2

DETAILS

Sigma Aldrich - 425354

Packaging
5, 25 mL in glass bottle