Sumaresinol

Base Information

• Chemical Name: Sumaresinol
• CAS No.: 559-64-8
• Molecular Formula: C30H48 O4
• Molecular Weight: 472.709
• Hs Code.: 2938909090
• UNII: ZLX0T88D9C
• ChEMBL ID: CHEMBL486807
• DSSTox Substance ID: DTXSID10204491
• Metabolomics Workbench ID: 138553
• Nikkaji Number: J16.222A
• Wikidata: Q27151405
• Mol file: 559-64-8.mol

Synonyms:3beta,6beta-dihydroxy-olean-12-en-28-oic acid;3beta,6beta-dihydroxyolean-12-en-28-oic acid;sumaresinolic acid

Chemical Property of Sumaresinol

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 285-289°C
• Boiling Point: 585°Cat760mmHg
• PKA: 4.61±0.70(Predicted)
• Flash Point: 321.6°C
• PSA: 77.76000
• Density: 1.14g/cm³
• LogP: 6.20440
• XLogP3: 6.1
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 472.35526001
• Heavy Atom Count: 34
• Complexity: 919

Purity/Quality:

99.90% ^*data from raw suppliers

SumaresinolicAcid 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(CCC2(CCC3(C(=CCC4C3(CC(C5C4(CCC(C5(C)C)O)C)O)C)C2C1)C)C(=O)O)C
• Isomeric SMILES: C[C@]12CC[C@@H](C([C@@H]1[C@@H](C[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)O)(C)C)O

Technology Process of Sumaresinol

There total 2 articles about Sumaresinol 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:

acetic acid (64-19-7,77671-22-8) + 12α-bromo-3β,6β,13-trihydroxy-oleanan-28-oic acid-13-lactone + acetone (67-64-1) → sumaresinolic acid (559-64-8)

Guidance literature:

Reference yield:

→ sumaresinolic acid (559-64-8,58775-77-2,142784-18-7,147974-63-8)

Guidance literature:

Oleanolic acid, colletotrichum phomoides;

Reference yield:

sumaresinolic acid (559-64-8) → 2,7-dimethylnaphthalene (582-16-1) + 1,2,3,4-Tetramethylbenzene (488-23-3) + 1,2,5,6-tetramethylnaphthalene (2131-43-3) + 1,2,7-trimethylnaphthalene (486-34-0)

Guidance literature:

at 310 ℃; under 12 Torr; anschliessendes Erhitzen mit Selen auf 340-350grad;

DOI:10.1002/hlca.19340170150 DOI:10.1002/hlca.19320150139

upstream raw materials:

acetic acid

acetone

Downstream raw materials:

2,7-dimethylnaphthalene

1,2,3,4-Tetramethylbenzene

1,2,5,6-tetramethylnaphthalene

1,2,7-trimethylnaphthalene