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

• ChemBase ID: 151214
• Molecular Formular: C15H20O6
• Molecular Mass: 296.3157
• Monoisotopic Mass: 296.12598836
• SMILES: c1cc2c(cc1C=O)OCCOCCOCCOCCO2
• Canonical SMILES: O=Cc1ccc2c(c1)OCCOCCOCCOCCO2
• InChI: InChI=1S/C15H20O6/c16-12-13-1-2-14-15(11-13)21-10-8-19-6-4-17-3-5-18-7-9-20-14/h1-2,11-12H,3-10H2
• InChIKey: MBJIKIAWNPEHOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecine-15-carbaldehyde
• IUPAC Traditional name: 2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecine-15-carbaldehyde
• Synonyms: 4′-Formylbenzo-15-crown-5; 4′-甲酰苯并-15-冠-5

Database IDs

• CAS Number: 60835-73-6
• MDL Number: MFCD00192180
• Beilstein Number: 1627198
• PubChem SID: 24871330; 162245371; 24866291
• PubChem CID: 324243

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0579542
• LogD (pH = 7.4): 1.0579542
• Log P: 1.0579542
• Molar Refractivity: 76.7299 cm^3
• Polarizability: 29.722511 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~80 °C; 78-81 °C(lit.)

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

Product Information

• Purity: ≥97.0% (HPLC); 97%
• Grade: purum
• Empirical Formula (Hill Notation): C15H20O6

DETAILS

Sigma Aldrich - 419974

Packaging
1 g in glass bottle
250 mg in glass bottle