| Identification | More | [Name]
6-PHENYLHEXANOIC ACID | [CAS]
5581-75-9 | [Synonyms]
6-PHENYLHEXANOIC ACID
BENZENEHEXANOIC ACID
RARECHEM AH CK 0156
6-Phenylhexanoic acid 98%
6-Phenylhexanoic acid, 98+%
6-Phenylcaproic acid | [Molecular Formula]
C12H16O2 | [MDL Number]
MFCD00014381 | [Molecular Weight]
192.25 | [MOL File]
5581-75-9.mol |
| Questions And Answer | Back Directory | [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 | Back Directory | [Appearance]
White Solid | [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. | [form ]
Solid | [pka]
4.78±0.10(Predicted) | [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) |
| Safety Data | Back Directory | [Symbol(GHS) ]
GHS07 | [Signal word ]
Warning | [Hazard statements ]
H315-H319-H335 | [Precautionary statements ]
P261-P264-P271-P280-P302+P352-P305+P351+P338 | [Hazard Codes ]
Xi | [Risk Statements ]
R36/37/38:Irritating to eyes, respiratory system and skin . | [Safety Statements ]
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
| [Hazard Note ]
Irritant | [HS Code ]
29163900 | [Storage Class]
10 - Combustible liquids | [Hazard Classifications]
Eye Irrit. 2
Skin Irrit. 2
STOT SE 3 |
| Hazard Information | Back Directory | [Chemical Properties]
White Solid | [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. | [Uses]
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. | [Uses]
6-Phenylhexanoic Acid (cas# 5581-75-9) is a compound useful in organic synthesis. | [General Description]
6-Phenylhexanoic acid is an arylalkanoic acid. |
|
| Company Name: |
HASWELL Gold
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| Telephone: |
13951186658 |
| Website: |
www.haswell.com |
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J & K SCIENTIFIC LTD.
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18210857532 18210857532 |
| Website: |
https://www.jkchemical.com |
| Company Name: |
Alfa Aesar
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400-6106006 |
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http://chemicals.thermofisher.cn |
| Company Name: |
Energy Chemical
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400-0056266 |
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www.energy-chemical.com |
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