methyl 4-(2,2-diethoxyethoxy)benzoate

• ChemBase ID: 88432
• Molecular Formular: C14H20O5
• Molecular Mass: 268.3056
• Monoisotopic Mass: 268.13107374
• SMILES: O=C(c1ccc(cc1)OCC(OCC)OCC)OC
• Canonical SMILES: CCOC(COc1ccc(cc1)C(=O)OC)OCC
• InChI: InChI=1S/C14H20O5/c1-4-17-13(18-5-2)10-19-12-8-6-11(7-9-12)14(15)16-3/h6-9,13H,4-5,10H2,1-3H3
• InChIKey: XSRLBZFGEQXSLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2,2-diethoxyethoxy)benzoate
• IUPAC Traditional name: methyl 4-(2,2-diethoxyethoxy)benzoate
• Synonyms: [4(-Methoxycarbonyl)phenoxy]acetaldehyde diethyl acetal; Methyl 4-(2,2-diethoxyethoxy)benzoate; METHYL 4-(2,2-DIETHOXY-ETHOXY)-BENZOATE

Database IDs

• CAS Number: 93749-47-4
• PubChem SID: 162075390
• PubChem CID: 10084384

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7645946
• LogD (pH = 7.4): 2.7645946
• Log P: 2.7645946
• Molar Refractivity: 70.8683 cm^3
• Polarizability: 27.884615 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%