6-Octenal,3,7-dimethyl-

The CAS registry number of Citronellal is 106-23-0. In addition, the molecular formula is C₁₀H₁₈O. The IUPAC name is 3,7-dimethyloct-6-enal. What's more, it is a major isolate in distilled oils from the plants Cymbopogon, lemon-scented gum, and lemon-scented teatree. It has insect repellent properties and strong antifungal qualities.

Physical properties about this chemical are: (1)ACD/LogP: 3.48; (2)ACD/LogD (pH 5.5): 3.48; (3)ACD/LogD (pH 7.4): 3.48; (4)ACD/BCF (pH 5.5): 260.68; (5)ACD/BCF (pH 7.4): 260.68; (6)ACD/KOC (pH 5.5): 1866.61; (7)ACD/KOC (pH 7.4): 1866.61; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 17.07 Å²; (11)Index of Refraction: 1.437; (12)Molar Refractivity: 48.42 cm³; (13)Molar Volume: 184.7 cm³; (14)Polarizability: 19.19 ×10^-24cm³; (15)Surface Tension: 26.6 dyne/cm; (16)Density: 0.835 g/cm³; (17)Flash Point: 75.6 °C; (18)Enthalpy of Vaporization: 44.46 kJ/mol; (19)Boiling Point: 208.4 °C at 760 mmHg; (20)Vapour Pressure: 0.215 mmHg at 25°C.

Preparation of Citronellal: it can be prepared by 3,7-dimethyl-oct-6-en-1-ol. This reaction will need reagent bis(2,2'-bipyridyl)copper(II)permanganate and solvent CH₂Cl₂. The reaction time is 1 hour with ambient temperature. The yield is about 83%.

Uses of Citronellal: it can react with dibutylamine to get 1-dibutylamino-3,7-dimethyl-oct-6-en-2-one. This reaction will need reagent KI, and solvents H₂O and 2-methyl-propan-2-ol. The yield is about 35% with electrolysis.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. It may cause sensitization by skin contact. And it is harmful if swallowed. Moreover, it is toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. In addition, you should avoid release to the environment and you can refer to special instructions safety data sheet.

You can still convert the following datas into molecular structure:
(1)SMILES: O=CCC(CC/C=C(/C)C)C
(2)InChI: InChI=1/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3
(3)InChIKey: NEHNMFOYXAPHSD-UHFFFAOYAH

The toxicity data is as follows: