(S)-Batatic acid

Base Information

• Chemical Name: (S)-Batatic acid
• CAS No.: 496-07-1
• Molecular Formula: C₁₀H₁₂O₄
• Molecular Weight: 196.203
• DSSTox Substance ID: DTXSID601291248
• Nikkaji Number: J85.987G
• Mol file: 496-07-1.mol

Synonyms:(S)-Batatic acid;496-07-1;(+)-5-(3-Furanyl)-2-methyl-5-oxovaleric acid;CHEBI:173968;DTXSID601291248;alpha-Methyl-delta-oxo-3-furanpentanoic acid;5-(uran-3-yl)-2-methyl-5-oxopentanoic acid

Chemical Property of (S)-Batatic acid

Chemical Property:

• Melting Point: 88.5-89.5 °C
• Boiling Point: 364.2±22.0 °C(Predicted)
• PKA: 4.63±0.10(Predicted)
• PSA: 67.51000
• Density: 1.190±0.06 g/cm3(Predicted)
• LogP: 1.96320
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 196.07355886
• Heavy Atom Count: 14
• Complexity: 224

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of (S)-Batatic acid

There total 2 articles about (S)-Batatic 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:

dimethyl sulfate (77-78-1) → 1-(3-Furoyl)-3-carboxybutan (496-07-1)

Guidance literature:

With ethanol; Erwaermen des Reaktionsprodukts mit Methylmalonsaeure-diaethylester und Natriumaethylat in Aethanol und Erhitzen des Reaktionsprodukts mit wss. Schwefelsaeure und Essigsaeure;

DOI:10.1016/0040-4020(58)88007-2

Reference yield:

→ 1-(3-Furoyl)-3-carboxybutan (496-07-1)

Guidance literature:

Ester IV, 1) saure Hydrolyse, 2) Decarboxylierung;

Reference yield:

diazomethane (186581-53-3,908094-01-9,334-88-3) + diethyl ether (60-29-7,927820-24-4) + (S)-5-[3]furyl-2-methyl-5-oxo-valeric acid (496-07-1) → (S)-2-methylglutaric acid (1115-82-8)

Guidance literature:

Einleiten von Ozon in eine Loesung des Reaktionsprodukts in HCCl₃, anschl. Erw_. m. Wasser u. Erw_. d. gebild. Methylesters m. wss. Natronlauge;

DOI:10.1016/0040-4020(58)88007-2

upstream raw materials:

dimethyl sulfate

Downstream raw materials:

(S)-2-methylglutaric acid