Umbilicaric acid

Base Information

• Chemical Name: Umbilicaric acid
• CAS No.: 30666-92-3
• Molecular Formula: C25H22 O10
• Molecular Weight: 482.444
• UNII: N6HJ6CP5HM
• DSSTox Substance ID: DTXSID901110297
• Nikkaji Number: J386.584C
• Wikidata: Q64847368,Q104389383
• Wikipedia: Umbilicaric_acid
• Mol file: 30666-92-3.mol

Synonyms:Umbilicaric acid;N6HJ6CP5HM;30666-92-3;UNII-N6HJ6CP5HM;Benzoic acid, 2-hydroxy-4-((4-hydroxy-2-methoxy-6-methylbenzoyl)oxy)-6-methyl-, 4-carboxy-3-hydroxy-5-methylphenyl ester;4-Carboxy-3-hydroxy-5-methylphenyl 2-hydroxy-4-((4-hydroxy-2-methoxy-6-methylbenzoyl)oxy)-6-methylbenzoate;Umbilicarsaure;4-Carboxy-3-hydroxy-5-methylphenyl 2-hydroxy-4-[(4-hydroxy-2-methoxy-6-methylbenzoyl)oxy]-6-methylbenzoate;CHEBI:144309;DTXSID901110297;Q64847368;2-hydroxy-4-[2-hydroxy-4-(4-hydroxy-2-methoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoic acid

Chemical Property of Umbilicaric acid

Chemical Property:

• Melting Point: 203 °C (decomp)
• Boiling Point: 724.2±60.0 °C(Predicted)
• PKA: 2.58±0.25(Predicted)
• PSA: 159.82000
• Density: 1.431±0.06 g/cm3(Predicted)
• LogP: 3.87380
• XLogP3: 5.4
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 8
• Exact Mass: 482.12129689
• Heavy Atom Count: 35
• Complexity: 771

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)OC3=CC(=C(C(=C3)C)C(=O)O)O)O)OC)O

Technology Process of Umbilicaric acid

There total 2 articles about Umbilicaric 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:

→ umbilicaric acid (30666-92-3)

Guidance literature:

With sodium hydroxide; acetone;

Reference yield:

→ umbilicaric acid (30666-92-3)

Guidance literature:

4-(4-Benzyloxy-2-methoxy-6-methyl-benzoyloxy)-6-methyl-2-hydroxy-benzoesaeure-(3-hydroxy-4-carboxy-5-methyl-phenylester), H2/Pd-Kohle, E.;

Reference yield:

methanol (67-56-1) + umbilicaric acid (30666-92-3) → orcinol (504-15-4) + methyl orsellinate (3187-58-4)

Guidance literature:

at 140 ℃;

DOI:10.1007/BF01518498

Downstream raw materials:

Tetra-O-methylgyrophorsaeuremethylester

orcinol

methyl orsellinate

4-Hydroxy-2-methoxy-6-methylbenzoesaeure-methylester