2-(1-Phenylethyl)butanedioate

Base Information

• Chemical Name: 2-(1-Phenylethyl)butanedioate
• CAS No.: 107832-33-7
• Molecular Formula: C12H14 O4
• Molecular Weight: 222.241
• Hs Code.: 2918990090
• DSSTox Substance ID: DTXSID90697721
• Mol file: 107832-33-7.mol

Synonyms:2-(1-phenylethyl)butanedioate;107832-33-7;DTXSID90697721

Chemical Property of 2-(1-Phenylethyl)butanedioate

Chemical Property:

• PSA: 63.60000
• LogP: 2.15560
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 220.07355886
• Heavy Atom Count: 16
• Complexity: 245

Purity/Quality:

95% ^*data from raw suppliers

(R)-(1-PHENYLETHYL)SUCCINATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C1=CC=CC=C1)C(CC(=O)[O-])C(=O)[O-]

Technology Process of 2-(1-Phenylethyl)butanedioate

There total 4 articles about 2-(1-Phenylethyl)butanedioate 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:

succinic acid anhydride (108-30-5) + 1-Phenylethanol (98-85-1,13323-81-4) → (S)-1-phenylethanol (1445-91-6) + (R)-1-phenylethanol (1517-69-7) + succinic acid mono-((R)-1-phenyl-ethyl ester) (107832-33-7)

Guidance literature:

With Candida antarctica lipase B; In acetone; at 35 ℃; for 40h; enantioselective reaction; Resolution of racemate; Enzymatic reaction;

DOI:10.1016/j.tetasy.2014.05.001

Reference yield:

(±)-3-((1-phenylethoxy)carbonyl)propanoic acid (76620-61-6) → (S)-3-((1-phenylethoxy)carbonyl)propanoic acid + (S)-1-phenylethanol (1445-91-6) + (R)-1-phenylethanol (1517-69-7) + succinic acid mono-((R)-1-phenyl-ethyl ester) (107832-33-7)

Guidance literature:

With glutaryl acylase; In water; at 25 ℃; for 71h; pH=7.0; Title compound not separated from byproducts;

DOI:10.1016/j.tetasy.2005.06.024

Reference yield:

1-Phenylethanol (98-85-1,13323-81-4) → succinic acid mono-((R)-1-phenyl-ethyl ester) (107832-33-7)

Guidance literature:

Multi-step reaction with 2 steps

1: dioxane / 70 °C

2: glutaryl acylase / H₂O / 71 h / 25 °C / pH 7.0

With glutaryl acylase; In 1,4-dioxane; water;

DOI:10.1016/j.tetasy.2005.06.024

upstream raw materials:

succinic acid anhydride

1-Phenylethanol

(±)-3-((1-phenylethoxy)carbonyl)propanoic acid

Downstream raw materials:

(R)-1-phenylethanol