5-Phenylvaleric acid

Base Information

• Chemical Name: 5-Phenylvaleric acid
• CAS No.: 2270-20-4
• Molecular Formula: C11H14 O2
• Molecular Weight: 178.231
• Hs Code.: 29163900
• European Community (EC) Number: 218-872-8
• NSC Number: 65637
• UNII: XYJ5U8LCQ8
• DSSTox Substance ID: DTXSID80177229
• Nikkaji Number: J168F
• Wikidata: Q27094904
• Metabolomics Workbench ID: 37992
• ChEMBL ID: CHEMBL443064
• Mol file: 2270-20-4.mol

Synonyms:5-phenylvaleric acid;phenylvaleric acid

Chemical Property of 5-Phenylvaleric acid

Chemical Property:

• Appearance/Colour: white crystals.
• Vapor Pressure: 0.000293mmHg at 25°C
• Melting Point: 58-60 °C(lit.)
• Refractive Index: 1.4920 (estimate)
• Boiling Point: 177-178 °C13 mm Hg(lit.)
• PKA: pKa 4.59 ± 0.02(H2O,t =25±0.5,I=0.015(KCl)) (Uncertain)
• Flash Point: 227.2 °C
• PSA: 37.30000
• Density: 1.071 g/cm³
• LogP: 2.48400
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: 1.777g/L(30 oC)
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 178.099379685
• Heavy Atom Count: 13
• Complexity: 148

Purity/Quality:

99% ^*data from raw suppliers

5-PhenylpentanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CCCCC(=O)O
• Uses: 5-phenylvaleric acid is used as organic intermediates.

Technology Process of 5-Phenylvaleric acid

There total 98 articles about 5-Phenylvaleric acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 98.0%

4-phenyl-1-(2,5-dioxacyclopentyl)butane (313058-73-0) → 5-Phenylpentanoic acid (2270-20-4)

Guidance literature:

With Oxone; water; In tetrahydrofuran; at 0 - 20 ℃; for 12h;

DOI:10.1002/(SICI)1521-3773(19990802)38:15<2267::AID-ANIE2267>3.0.CO;2-3

Reference yield: 96.0%

5-phenylpenta-2,4-dienoic acid (28010-12-0) → 5-Phenylpentanoic acid (2270-20-4)

Guidance literature:

With zinc copper; In methanol; water; for 6h; Heating;

Reference yield: 90.0%

formic acid (64-18-6) + 4-Phenylbut-1-ene (768-56-9) → 5-Phenylpentanoic acid (2270-20-4)

Guidance literature:

With palladium diacetate; acetic anhydride; P(p-C₆H₄F)3; In toluene; at 80 ℃; for 48h; regioselective reaction; Sealed tube; Inert atmosphere;

DOI:10.1021/acs.orglett.9b02101

upstream raw materials:

3,4,5,6-tetrahydro-2H-pyran-2-one

benzene

sodium diethylmalonate

1-Bromo-3-phenylpropane

Downstream raw materials:

4-[4-(4-ethoxycarbonyl-butyl)-phenyl]-4-oxo-butyric acid

5-(4-chloromethyl-phenyl)-valeric acid

4-phenylbutyl 5-phenylpentanoate

5-(4'-nitrophenyl)pentanoic acid