2-Tridecanone

The CAS registry number of 2-Tridecanone is 593-08-8. Its EINECS registry number is 209-784-0. The IUPAC name is tridecan-2-one. In addition, the molecular formula is C₁₃H₂₆O and the molecular weight is 198.34. What's more, it is a kind of white to slightly yellow crystalline solid and should be stored in a cool and dry place.

Physical properties about this chemical are: (1)ACD/LogP: 5.16; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.16; (4)ACD/LogD (pH 7.4): 5.16; (5)ACD/BCF (pH 5.5): 4883.16; (6)ACD/BCF (pH 7.4): 4883.16; (7)ACD/KOC (pH 5.5): 15204.25; (8)ACD/KOC (pH 7.4): 15204.25; (9)H bond acceptors: 1; (10)H bond donors: 0; (11)Freely Rotating Bonds: 10; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.431; (14)Molar Refractivity: 62.3 cm³; (15)Molar Volume: 240.2 cm³; (16)Polarizability: 24.69×10^-24cm³; (17)Surface Tension: 28.3 dyne/cm; (18)Density: 0.825 g/cm³; (19)Flash Point: 83.3 °C; (20)Enthalpy of Vaporization: 48.15 kJ/mol; (21)Boiling Point: 263.8 °C at 760 mmHg; (22)Vapour Pressure: 0.0164 mmHg at 25 °C.

Preparation of 2-Tridecanone: it can be prepared by but-3-en-2-one and 1-iodo-nonane. This reaction will need reagents Zn and CuI and solvents ethanol and H₂O. The reaction time is 30 minutes at reaction temperature of 0 °C. The yield is about 61.84%.

Uses of 2-Tridecanone: it can react with benzene-1,2-diol to get 2-methyl-2-undecyl-1,3-benzodioxole. This reaction will need reagent p-toluenesulfonic acid and solvent toluene. The reaction time is 48 hours by heating. The yield is about 80%.

When you are using this chemical, please be cautious about it as the following:
It is very toxic to aquatic organisms. When use it, you should not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer). Furthermore, you should avoid contact with skin and eyes and release to the environment. And you can refer to special instructions / safety data sheets.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(CCCCCCCCCCC)C
(2)InChI: InChI=1/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3-12H2,1-2H3
(3)InChIKey: CYIFVRUOHKNECG-UHFFFAOYAU