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| | 6-Phenylhexanoic acid Basic information | | Synthesis |
| | 6-Phenylhexanoic acid Chemical Properties |
| Melting point | 17-19°C | | Boiling point | 201-202 °C24 mm Hg(lit.) | | density | 1.022 g/mL at 25 °C(lit.) | | refractive index | n20/D 1.51(lit.) | | Fp | >230 °F | | storage temp. | Store at room temperature | | solubility | Difficult to mix. | | pka | 4.78±0.10(Predicted) | | form | Solid | | color | White | | Water Solubility | 479.8mg/L(30 ºC) | | BRN | 1950106 | | InChI | InChI=1S/C12H16O2/c13-12(14)10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,13,14) | | InChIKey | JTXZPQIXIXYMDY-UHFFFAOYSA-N | | SMILES | C1(CCCCCC(O)=O)=CC=CC=C1 | | CAS DataBase Reference | 5581-75-9(CAS DataBase Reference) |
| Hazard Codes | Xi | | Risk Statements | 36/37/38 | | Safety Statements | 26-37/39 | | WGK Germany | 3 | | Hazard Note | Irritant | | HS Code | 29163900 | | Storage Class | 10 - Combustible liquids | | Hazard Classifications | Eye Irrit. 2
Skin Irrit. 2
STOT SE 3 |
| | 6-Phenylhexanoic acid Usage And Synthesis |
| Synthesis | 5.65 g of 2-benzoylcyclopentanone (30 mmol, 1.0 equivalent) was suspended in a solution consisting of 5.04 g of potassium hydroxide (90 mmol, 3.0 equivalent) and 260 mL of water. The reaction mixture was heated to reflux and maintained under reflux until a homogeneous phase was formed. After cooling to room temperature, the pH of the mixture was adjusted to 4 with hydrochloric acid to precipitate 6-oxo-6-phenylhexanoic acid (4.94 g, crude yield: 80%). Recrystallization from isopropanol yielded pure 6-oxo-6-phenylhexanoic acid (3.71 g, yield: 60%). ¹H NMR (300 MHz, CDCl₃) Δ7.57–7.37 (m, 5H), 2.92 (t, J = 7.5 Hz, 2H), 2.33 (t, J = 7.5 Hz, 2H), 1.74–1.56 (m, 2H), 1.40–1.32 (m, 2H). 4.18 g of 6-oxo-6-phenylhexanoic acid (20.25 mmol, 1.0 equivalent) was dissolved in 100 mL of absolute ethanol, followed by the addition of 1.40 g of 10% palladium/carbon. The reaction mixture was placed under a hydrogen atmosphere and heated to 65 °C. After 18 hours of reaction, the mixture was filtered, and the filtrate was concentrated to give 3.89 g of phenylhexanoic acid (yield: 100%). 
| | Chemical Properties | White Solid | | Uses | 6-Phenylhexanoic Acid (cas# 5581-75-9) is a compound useful in organic synthesis. | | Application | 6-Phenylhexanoic acid was employed as a model compound to investigate the effects of chromophore orientation and molecular conformation on surface-enhanced Raman scattering based on metal nanostructures. It was also employed as a substrate to study the stoichiometry of side chain metabolism or complete mineralization of surrogate napthenic acids under methanogenic conditions. | | General Description | 6-Phenylhexanoic acid is an arylalkanoic acid. |
| | 6-Phenylhexanoic acid Preparation Products And Raw materials |
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