(2,2-diethoxyethoxy)benzene

• ChemBase ID: 18161
• Molecular Formular: C12H18O3
• Molecular Mass: 210.26952
• Monoisotopic Mass: 210.12559444
• SMILES: C(COc1ccccc1)(OCC)OCC
• Canonical SMILES: CCOC(COc1ccccc1)OCC
• InChI: InChI=1S/C12H18O3/c1-3-13-12(14-4-2)10-15-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
• InChIKey: IISGAJPGMKEIAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2-diethoxyethoxy)benzene
• IUPAC Traditional name: (2,2-diethoxyethoxy)benzene
• Synonyms: Phenoxy-acetaldehyde diethyl acetal; (2,2-Diethoxyethoxy)benzene

Database IDs

• CAS Number: 32438-31-6
• MDL Number: MFCD00272279
• PubChem SID: 160981468
• PubChem CID: 96328

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7611175
• LogD (pH = 7.4): 2.7611175
• Log P: 2.7611175
• Molar Refractivity: 58.843 cm^3
• Polarizability: 23.43625 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false