5-{1-[2-(2-ethoxyethoxy)ethoxy]ethoxy}-2H-1,3-benzodioxole

• ChemBase ID: 129446
• Molecular Formular: C15H22O6
• Molecular Mass: 298.33158
• Monoisotopic Mass: 298.14163842
• SMILES: O1c2ccc(OC(OCCOCCOCC)C)cc2OC1
• Canonical SMILES: CCOCCOCCOC(Oc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C15H22O6/c1-3-16-6-7-17-8-9-18-12(2)21-13-4-5-14-15(10-13)20-11-19-14/h4-5,10,12H,3,6-9,11H2,1-2H3
• InChIKey: WABPPBHOPMUJHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[2-(2-ethoxyethoxy)ethoxy]ethoxy}-2H-1,3-benzodioxole
• IUPAC Traditional name: sesamex
• Synonyms: Sesoxane; Sesamex

Database IDs

• CAS Number: 51-14-9
• PubChem SID: 162223740
• PubChem CID: 5796
• Chemspider ID: 5592
• KEGG ID: C19146
• Wikipedia Title: Sesamex

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.9943233
• LogD (pH = 7.4): 1.9943233
• Log P: 1.9943233
• Molar Refractivity: 75.819 cm^3
• Polarizability: 30.332108 Å^3
• Polar Surface Area: 55.38 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Straw-colored liquid
• Boiling Point: 137-141 °C at 0.08 mmHg