15-tert-butyl-2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecine

• ChemBase ID: 152417
• Molecular Formular: C18H28O5
• Molecular Mass: 324.41192
• Monoisotopic Mass: 324.193674
• SMILES: CC(C)(C)c1ccc2c(c1)OCCOCCOCCOCCO2
• Canonical SMILES: CC(c1ccc2c(c1)OCCOCCOCCOCCO2)(C)C
• InChI: InChI=1S/C18H28O5/c1-18(2,3)15-4-5-16-17(14-15)23-13-11-21-9-7-19-6-8-20-10-12-22-16/h4-5,14H,6-13H2,1-3H3
• InChIKey: LNNVNAOXLAULPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-tert-butyl-2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecine
• IUPAC Traditional name: BENZO15CROWN5ethermtbutyl
• Synonyms: 4-tert-Butylbenzo-15-crown-5; 4-叔丁基苯并-15-冠-5

Database IDs

• CAS Number: 15196-73-3
• MDL Number: MFCD00054544
• Beilstein Number: 1687768
• PubChem SID: 162246562
• PubChem CID: 601053

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8905082
• LogD (pH = 7.4): 2.8905082
• Log P: 2.8905082
• Molar Refractivity: 88.8118 cm^3
• Polarizability: 35.05915 Å^3
• Polar Surface Area: 46.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-95 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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

Product Information

• Purity: ≥95.0%
• Empirical Formula (Hill Notation): C18H28O5

DETAILS

Sigma Aldrich - 19575

Packaging
1 g in poly tube