11-Oxahexadecan-16-olide (3391-83-1)

The 1,7-Dioxacycloheptadecan-8-one, with its CAS registry number 3391-83-1, belongs to the Macrolides compound. This chemical is a kind of fixative with the function of promoting the odour and it could also be applied in the high, middle-grade cosmetics, especially in many types of essence.

The characteristics of this chemical are as below: (1)ACD/LogP: 3.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.51; (4)ACD/LogD (pH 7.4): 3.51; (5)ACD/BCF (pH 5.5): 275.12; (6)ACD/BCF (pH 7.4): 275.12; (7)ACD/KOC (pH 5.5): 1940.08; (8)ACD/KOC (pH 7.4): 1940.08; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 35.53; (13)Index of Refraction: 1.43; (14)Molar Refractivity: 72.51 cm³; (15)Molar Volume: 280.1 cm³; (16)Polarizability: 28.74 ×10^-24 cm³; (17)Surface Tension: 28.4 dyne/cm; (18)Density: 0.915 g/cm³; (19)Flash Point: 174.4 °C; (20)Enthalpy of Vaporization: 66.36 kJ/mol; (21)Boiling Point: 411.1 °C at 760 mmHg; (22)Vapour Pressure: 5.72E-07 mmHg at 25°C; (23)Exact Mass: 256.203845; (24)MonoIsotopic Mass: 256.203845; (25)Topological Polar Surface Area: 35.5; (26)Heavy Atom Count: 18; (27)Complexity: 204.

In adddition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1CCCCC(=O)OCCCCCOCCCC1
(2)InChI: InChI=1S/C15H28O3/c16-15-11-7-4-2-1-3-5-8-12-17-13-9-6-10-14-18-15/h1-14H2
(3)InChIKey: MKEIDVFLAWJKMY-UHFFFAOYSA-N 

Reported in EPA TSCA Inventory.