Butyl Heptanoate

The Butyl Heptanoate, with the CAS registry number 5454-28-4, belongs to the product categories of A-B; Alphabetical Listings; Flavors and Fragrances. Its EINECS registry number is 226-707-6. This chemical's molecular formula is C₁₁H₂₂O₂ and molecular weight is 186.16198. Its IUPAC name is called butyl heptanoate.

Physical properties of Butyl Heptanoate: (1)ACD/LogP: 4.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.43; (4)ACD/LogD (pH 7.4): 4.43; (5)ACD/BCF (pH 5.5): 1364.97; (6)ACD/BCF (pH 7.4): 1364.97; (7)ACD/KOC (pH 5.5): 6105.49; (8)ACD/KOC (pH 7.4): 6105.49; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Index of Refraction: 1.426; (13)Molar Refractivity: 54.78 cm³; (14)Molar Volume: 213.5 cm³; (15)Surface Tension: 28.7 dyne/cm; (16)Density: 0.872 g/cm³; (17)Flash Point: 87.9 °C; (18)Enthalpy of Vaporization: 46.12 kJ/mol; (19)Boiling Point: 224.7 °C at 760 mmHg; (20)Vapour Pressure: 0.09 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-bromo-hexane, formic acid butyl ester and carbon monoxide. This reaction will need reagent KI. The reaction temperature is 150 °C. The yield is about 74%.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCC(=O)OCCCC
(2)InChI: InChI=1S/C11H22O2/c1-3-5-7-8-9-11(12)13-10-6-4-2/h3-10H2,1-2H3
(3)InChIKey: YPQSPODHFDGVAC-UHFFFAOYSA-N