OCTYL BUTYRATE

The Butanoic acid, octylester, with the CAS registry number 110-39-4, is also known as 1-Octyl butyrate. It belongs to the product categories of Alphabetical Listings; Flavors and Fragrances; O-P; Certified Natural Products Flavors and Fragrances. Its EINECS number is 203-762-4. This chemical's molecular formula is C₁₂H₂₄O₂ and molecular weight is 200.32. What's more, its systematic name is octyl butanoate. It is stable at common pressure and temperature, and it should be sealed and stored in a cool, ventilated and dry place. What's more, it should be protected from oxides, heat and fire. It is used as organic solvent. You should not breathe dust. When using it, you should avoid contacting with skin and eyes. 

Physical properties of Butanoic acid, octylester are: (1)ACD/LogP: 4.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.96; (4)ACD/BCF (pH 5.5): 3459; (5)ACD/KOC (pH 5.5): 11878.86; (6)#H bond acceptors: 2; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 10; (9)Polar Surface Area: 26.3 Å²; (10)Index of Refraction: 1.429; (11)Molar Refractivity: 59.41 cm³; (12)Molar Volume: 230 cm³; (13)Surface Tension: 29 dyne/cm; (14)Density: 0.87 g/cm³; (15)Flash Point: 103.3 °C; (16)Enthalpy of Vaporization: 47.89 kJ/mol; (17)Boiling Point: 241.9 °C at 760 mmHg; (18)Vapour Pressure: 0.0349 mmHg at 25°C.

Preparation: this chemical can be prepared by butyraldehyde, octan-1-ol. This reaction will need reagent Br₂/Hexamethylphosphoramide (HMPT)/NaHCO₃ and solvent CH₂Cl₂, H₂O. The yield is about 95%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCCCOC(=O)CCC
(2)InChI: InChI=1S/C12H24O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h3-11H2,1-2H3
(3)InChIKey: PWLNAUNEAKQYLH-UHFFFAOYSA-N