2(3H)-Furanone,5-butyldihydro-

The CAS registry number of gamma-Octalactone is 104-50-7. Its EINECS registry number is 203-208-1. The IUPAC name is 5-butyloxolan-2-one. In addition, the molecular formula is C₈H₁₄O₂ and the molecular weight is 142.20. It is also called 4-butyl-g-butyrolactone. What's more, it is a kind of clear colourless liquid and belongs to the class of Lactone Flavors. Besides, it should be stored in sealed container, and put in a cool and dry place. The storage place must stay away from oxidant, the fire, water source and heat source.

Physical properties about this chemical are: (1)ACD/LogP: 1.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.32; (4)ACD/LogD (pH 7.4): 1.32; (5)ACD/BCF (pH 5.5): 5.95; (6)ACD/BCF (pH 7.4): 5.95; (7)ACD/KOC (pH 5.5): 124.76; (8)ACD/KOC (pH 7.4): 124.76; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.44; (14)Molar Refractivity: 38.77 cm³; (15)Molar Volume: 146.8 cm³; (16)Polarizability: 15.37 ×10^-24cm³; (17)Surface Tension: 30.2 dyne/cm; (18)Density: 0.968 g/cm³; (19)Flash Point: 91.9 °C; (20)Enthalpy of Vaporization: 47.6 kJ/mol; (21)Boiling Point: 239.1 °C at 760 mmHg; (22)Vapour Pressure: 0.0408 mmHg at 25°C.

Preparation of gamma-Octalactone: it can be prepared by 1,2-epoxyhexane and sodiumpropanedioate through saponification and esterification reaction. In addition, it can be prepared by octane-1,4-diol. This reaction will need reagents Br₂ and nickel(II) 2-ethylhexanoate and solvent acetonitrile. The reaction time is 5 hours at reaction temperature of 25 °C. The yield is about 70%.

Uses of gamma-Octalactone: it can be used as food additives, and used as food flavores for coconut, nuts, butter and vanilla bean. In addition, it can be used to get 4-hydroxy-octanoic acid amide. This reaction will need reagent NH₃. The reaction time is 6 days at reaction temperature of 50 °C. The yield is about 91.7%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to skin. When you are using it, wear gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1OC(CCCC)CC1
(2)InChI: InChI=1/C8H14O2/c1-2-3-4-7-5-6-8(9)10-7/h7H,2-6H2,1H3
(3)InChIKey: IPBFYZQJXZJBFQ-UHFFFAOYAD

The toxicity data is as follows: