18-ethenyl-2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecine

• ChemBase ID: 139187
• Molecular Formular: C18H26O6
• Molecular Mass: 338.39544
• Monoisotopic Mass: 338.17293855
• SMILES: C=Cc1ccc2c(c1)OCCOCCOCCOCCOCCO2
• Canonical SMILES: C=Cc1ccc2c(c1)OCCOCCOCCOCCOCCO2
• InChI: InChI=1S/C18H26O6/c1-2-16-3-4-17-18(15-16)24-14-12-22-10-8-20-6-5-19-7-9-21-11-13-23-17/h2-4,15H,1,5-14H2
• InChIKey: WMBFARVSOWVDII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 18-ethenyl-2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecine
• IUPAC Traditional name: 18-ethenyl-2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecine
• Synonyms: 4′-Vinylbenzo-18-crown-6; 4-乙烯基苯并-18-冠醚-6

Database IDs

• CAS Number: 39557-71-6
• MDL Number: MFCD00143381
• Beilstein Number: 1690412
• PubChem SID: 162233435; 24889956
• PubChem CID: 2724803

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.0351784
• LogD (pH = 7.4): 2.0351784
• Log P: 2.0351784
• Molar Refractivity: 90.8757 cm^3
• Polarizability: 35.67532 Å^3
• Polar Surface Area: 55.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-60 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (GC)
• Grade: technical
• Empirical Formula (Hill Notation): C18H26O6

DETAILS

Sigma Aldrich - 94902

Other Notes
Monomer employed for the preparation of poly(18-crown-6) and related polymers1,2,3