TRANS-2-OCTENOIC ACID

The CAS registry number of 2-Octenoic acid,(2E)- is 1871-67-6. Its EINECS registry number is 217-491-4. The IUPAC name is (2E)-oct-2-enoic acid. In addition, the molecular formula is C₈H₁₄O₂ and the molecular weight is 142.20. What's more, it is a kind of clear colourless to slightly yellow liquid and belongs to the classes of C8; Carbonyl Compounds; Carboxylic Acids. And it should be stored in a cool and dry place.

Physical properties about this chemical are: (1)ACD/LogP: 2.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.13; (4)ACD/LogD (pH 7.4): 0.33; (5)ACD/BCF (pH 5.5): 15.68; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 147.94; (8)ACD/KOC (pH 7.4): 2.37; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.459; (14)Molar Refractivity: 40.73 cm³; (15)Molar Volume: 148.8 cm³; (16)Surface Tension: 34 dyne/cm; (17)Density: 0.955 g/cm³; (18)Flash Point: 151.1 °C; (19)Enthalpy of Vaporization: 54.82 kJ/mol; (20)Boiling Point: 260.2 °C at 760 mmHg; (21)Vapour Pressure: 0.0037 mmHg at 25 °C.

Preparation of 2-Octenoic acid,(2E)-: this chemical can be obtained by Oct-2-ynoic acid. This reaction will need reagents NaOH, water and triethoxysilane, and catalyst palladium(II) acetate. The reaction time is 4 hours with ambient temperature. The yield is about 70%.

Uses of 2-Octenoic acid,(2E)-: it can react with 5-fluoro-1H-pyrimidine-2,4-dione to get 5-fluoro-1-oct-2-enoyl-1H-pyrimidine-2,4-dione. This reaction will need reagents Et₃N and bromo-tris(dimethylamino)phosphonium hexafluorophosphate, and solvent dimethylformamide. The reaction time is 2 hours at reaction temperature of 0 °C. The yield is about 50%.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it may cause burns. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. In addition, during using it, wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)/C=C/CCCCC
(2) InChI: InChI=1/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+
(3) InChIKey: CWMPPVPFLSZGCY-VOTSOKGWBL