6-Phenylhexanoic acid
- CAS No.
- 5581-75-9
- Chemical Name:
- 6-Phenylhexanoic acid
- Synonyms
- NSC 66179;Phenylhexanoic acid;RARECHEM AH CK 0156;BENZENEHEXANOIC ACID;6-Phenylcaproic acid;6-PHENYLHEXANOIC ACID;6-PhenylhexanoicAcid>6-Phenylhexanoic acid,99%;6-Phenylhexanoic acid 98%;6-Phenylhexanoic acid, 98+%
- CBNumber:
- CB5496707
- Molecular Formula:
- C12H16O2
- Molecular Weight:
- 192.25
- MDL Number:
- MFCD00014381
- MOL File:
- 5581-75-9.mol
- MSDS File:
- SDS
- TDS File:
- TDS
| Melting point | 17-19°C |
|---|---|
| Boiling point | 201-202 °C24 mm Hg(lit.) |
| Density | 1.022 g/mL at 25 °C(lit.) |
| refractive index |
n |
| Flash point | >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) |
| FDA UNII | 43U2R7T4EC |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
SAFETY
Risk and Safety Statements
| Symbol(GHS) |  GHS07 |
|||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Signal word | Warning | |||||||||
| Hazard statements | H315-H319-H335 | |||||||||
| Precautionary statements | P261-P264-P271-P280-P302+P352-P305+P351+P338 | |||||||||
| target organs | Respiratory system | |||||||||
| PPE | Eyeshields, Gloves, type ABEK (EN14387) respirator filter | |||||||||
| 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 |
|||||||||
| NFPA 704 |
|
6-Phenylhexanoic acid price More Price(35)
| Manufacturer | Product number | Product description | CAS number | Packaging | Price | Updated | Buy |
|---|---|---|---|---|---|---|---|
| Sigma-Aldrich | 333603 | 6-Phenylhexanoic acid 98% | 5581-75-9 | 1g | $93.2 | 2026-04-30 | Buy |
| TCI Chemical | P1108 | 6-Phenylhexanoic Acid >98.0%(GC)(T) | 5581-75-9 | 5g | $164 | 2026-04-30 | Buy |
| TCI Chemical | P1108 | 6-Phenylhexanoic Acid >98.0%(GC)(T) | 5581-75-9 | 25g | $505 | 2026-04-30 | Buy |
| Biosynth | FP26977 | 6-Phenylhexanoic acid | 5581-75-9 | 1g | $150 | 2026-06-04 | Buy |
| Biosynth | FP26977 | 6-Phenylhexanoic acid | 5581-75-9 | 2g | $217.68 | 2026-06-04 | Buy |
6-Phenylhexanoic acid Chemical Properties, Uses, Production
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
6-Phenylhexanoic acid Suppliers
| Supplier | Tel | Country | ProdList | Advantage | |
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