6-PHENYLHEXANOIC ACID
6-Phenylhexanoic acid
CAS: 5581-75-9
Molecular Formula: C12H16O2
6-PHENYLHEXANOIC ACID - Names and Identifiers
| Name | 6-Phenylhexanoic acid |
| Synonyms | NSC 66179 6-phenylhexanoate RARECHEM AH CK 0156 6-Phenylcaproic acid Benzenehexanoic acid BENZENEHEXANOIC ACID 6-PHENYLHEXANOIC ACID 6-Phenylhexanoic acid |
| CAS | 5581-75-9 |
| InChI | InChI=1/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)/p-1 |
6-PHENYLHEXANOIC ACID - Physico-chemical Properties
| Molecular Formula | C12H16O2 |
| Molar Mass | 192.25 |
| Density | 1.022g/mLat 25°C(lit.) |
| Melting Point | 17-19°C |
| Boling Point | 201-202°C24mm Hg(lit.) |
| Flash Point | >230°F |
| Water Solubility | 479.8mg/L(30 ºC) |
| Solubility | Difficult to mix. |
| Vapor Presure | 0.000144mmHg at 25°C |
| Appearance | Solid |
| Color | White |
| BRN | 1950106 |
| pKa | 4.78±0.10(Predicted) |
| Storage Condition | 2-8℃ |
| Refractive Index | n20/D 1.51(lit.) |
| MDL | MFCD00014381 |
6-PHENYLHEXANOIC ACID - Risk and Safety
| Hazard Symbols | Xi - Irritant |
| Risk Codes | 36/37/38 - Irritating to eyes, respiratory system and skin. |
| Safety Description | S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S37/39 - Wear suitable gloves and eye/face protection |
| WGK Germany | 3 |
| HS Code | 29163900 |
| Hazard Note | Irritant |
6-PHENYLHEXANOIC ACID - Reference Information
| Application | benzene hexanoic acid is an organic acid, which is used as a pharmaceutical intermediate. |
| preparation | 5.65g of 2-benzoylcyclopentanone (30 mmol, 1.0 eq.) suspend in a solution of 5.04G of potassium hydroxide (90 mmol, 3.0 eq.) and 260 of water. The reaction system was heated to reflux, and the reflux was maintained until the reaction system became homogeneous. After cooling to room temperature, the pH of the system was adjusted to 4 with HCL to precipitate the compound 6-oxo-6-phenylhexanoic acid (4.94G, crude yield: 80%). Pure 6-oxo-6-phenylhexanoic acid (3.71G, yield: 60%) was obtained by recrystallization from isopropanol. 1H NMR(300MHz,CDCl3)% 7.57-7.37(m,5h),2.92(t,J = 7.5Hz,2H),2.33(t,J = 7.5Hz,2H),1.74-1.56(m,2H),1.40-1.32(m,2H). 4.18G of 6-oxo-6-phenylhexanoic acid (20.25 mmol, 1.0 equiv) was dissolved in 100 of absolute ethanol, after which 1.40g of 10% Palladium on carbon was added. The reaction system was placed under an atmosphere of hydrogen and heated to 65 °c. After the reaction for 18 hours, the reaction mixture was filtered, and the filtrate was concentrated to obtain 3.89g of benzic acid (yield: 100%). |
Last Update：2024-04-10 22:29:15
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