2-[(8-bromooctyl)oxy]oxane

• ChemBase ID: 301879
• Molecular Formular: C13H25BrO2
• Molecular Mass: 293.2404
• Monoisotopic Mass: 292.10379204
• SMILES: C1CCOC(C1)OCCCCCCCCBr
• Canonical SMILES: BrCCCCCCCCOC1CCCCO1
• InChI: InChI=1S/C13H25BrO2/c14-10-6-3-1-2-4-7-11-15-13-9-5-8-12-16-13/h13H,1-12H2
• InChIKey: JCRBYQZIJFWGOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(8-bromooctyl)oxy]oxane
• IUPAC Traditional name: 2-[(8-bromooctyl)oxy]oxane
• Synonyms: 8-Bromooctanol 2-tetrahydropyranyl ether; 1-Bromo-8-(2-tetrahydropyranyloxy)octane; 2-(8-Bromooctyloxy)tetrahydropyran; 2-(8-溴辛氧基)四氢吡喃

Database IDs

• CAS Number: 50816-20-1
• EC Number: 256-786-2
• MDL Number: MFCD00014648
• Beilstein Number: 1306644

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.230699
• LogD (pH = 7.4): 4.230699
• Log P: 4.230699
• Molar Refractivity: 71.2868 cm^3
• Polarizability: 27.995094 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130-132°C/0.8mm
• Flash Point: >110°C(230°F)
• Refractive Index: 1.4770

Safety Information

• TSCA Listed: 是

Product Information

• Purity: tech. 90%

REFERENCES

• Intermediate for the preparation of various long-chain insect pheromones, e.g. by acetylenic coupling. Reviews: Tetrahedron, 33, 1845 (1977); Synthesis, 413 (1978).