3-Methyl-2-phenylpentanoic acid

Base Information

• Chemical Name: 3-Methyl-2-phenylpentanoic acid
• CAS No.: 7782-37-8
• Molecular Formula: C12H16 O2
• Molecular Weight: 192.258
• Hs Code.: 2916399090
• European Community (EC) Number: 625-923-1
• NSC Number: 165627
• DSSTox Substance ID: DTXSID30304402
• Nikkaji Number: J27.638C
• Mol file: 7782-37-8.mol

Synonyms:3-Methyl-2-phenylpentanoic acid;7782-37-8;3-Methyl-2-phenylvaleric acid;Benzeneacetic acid, a-(1-methylpropyl)-;3-Methyl-2-phenylvalericacid;NSC165627;SCHEMBL499471;3-Methyl-2-phenylpentanoicacid;NQVALZRLGIRTKX-UHFFFAOYSA-;DTXSID30304402;3-Methyl-2-phenylpentanoic acid #;AKOS000121608;AKOS017278393;NSC-165627;TS-00261;CS-0239190;FT-0650642;EN300-20747;D86465;Z104480854;3-METHYL-2-PHENYLVALERIC ACID, 97%, MIXT URE OF ERYTHRO AND THREO;InChI=1/C12H16O2/c1-3-9(2)11(12(13)14)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,13,14)

Chemical Property of 3-Methyl-2-phenylpentanoic acid

Chemical Property:

• Melting Point: 50-52 °C(lit.)
• Flash Point: >230 °F
• PSA: 37.30000
• LogP: 2.90090
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 192.115029749
• Heavy Atom Count: 14
• Complexity: 183

Purity/Quality:

99%, ^*data from raw suppliers

3-Methyl-2-phenylpentanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)C(C1=CC=CC=C1)C(=O)O

Technology Process of 3-Methyl-2-phenylpentanoic acid

There total 3 articles about 3-Methyl-2-phenylpentanoic 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: 96.0%

phenylacetic acid (103-82-2) + 2-butyl iodide (513-48-4,52152-71-3) → erythro-2-phenyl-3-methylpentanoic acid (7782-37-8)

Guidance literature:

phenylacetic acid; With n-butyllithium; In tetrahydrofuran; at 0 ℃; for 1.5h; Inert atmosphere;

2-butyl iodide; In tetrahydrofuran; for 0.25h; Inert atmosphere;

DOI:10.15227/orgsyn.094.0001

Reference yield:

3-ethyl-2-phenylbutanenitrile (5558-32-7) → erythro-2-phenyl-3-methylpentanoic acid (7782-37-8)

Guidance literature:

With sulfuric acid;

Reference yield:

→ erythro-2-phenyl-3-methylpentanoic acid (7782-37-8)

Guidance literature:

(1-Methylpropyl)phenylacetonitril, H2O, HOAc, H2SO4;

upstream raw materials:

3-ethyl-2-phenylbutanenitrile

phenylacetic acid

2-butyl iodide

Downstream raw materials:

2-phenyl-3-methyl-pentanoyl chloride

Refernces

• 1、 -. "Process for preparing optically active arylacetic acid derivatives". . . Retrieved 2008/06/13.