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

• ChemBase ID: 52260
• Molecular Formular: C16H24O6
• Molecular Mass: 312.35816
• Monoisotopic Mass: 312.15728849
• SMILES: O1CCOCCOCCOCCOCCOc2c1cccc2
• Canonical SMILES: C1OCCOc2ccccc2OCCOCCOCCOC1
• InChI: InChI=1S/C16H24O6/c1-2-4-16-15(3-1)21-13-11-19-9-7-17-5-6-18-8-10-20-12-14-22-16/h1-4H,5-14H2
• InChIKey: DSFHXKRFDFROER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecine
• IUPAC Traditional name: B18C6-benzo crown ether
• Synonyms: Benzo-18-crown-6; Benzo-18-crown-6; 苯并-18-冠-6; 苯并-18-冠-6-醚

Database IDs

• CAS Number: 14098-24-9
• EC Number: 000-000-0
• MDL Number: MFCD00062741
• Beilstein Number: 1626123
• PubChem SID: 24863025; 162057023
• PubChem CID: 585779

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.2984763
• LogD (pH = 7.4): 1.2984763
• Log P: 1.2984763
• Molar Refractivity: 81.1894 cm^3
• Polarizability: 32.184288 Å^3
• Polar Surface Area: 55.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-42°C; 42-45 °C; 42-45 °C(lit.); 43-45°C
• Flash Point: 113 °C; 235.4 °F

Safety Information

• Storage Warning: Hygroscopic; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 9-25-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (GC); 98%
• Grade: purum
• Empirical Formula (Hill Notation): C16H24O6

DETAILS

Sigma Aldrich - 372293

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 12338

Other Notes
Macrocyclic complexing agent for cations1