4-Butylbenzene-1,2,3-triol

Base Information

• Chemical Name: 4-Butylbenzene-1,2,3-triol
• CAS No.: 14503-28-7
• Molecular Formula: C10H14 O3
• Molecular Weight: 182.2164
• NSC Number: 43566
• DSSTox Substance ID: DTXSID20286046
• Nikkaji Number: J802.023J
• Wikidata: Q82021632
• ChEMBL ID: CHEMBL1276131
• Mol file: 14503-28-7.mol

Synonyms:14503-28-7;CHEMBL1276131;4-butylbenzene-1,2,3-triol;NSC43566;SCHEMBL2382145;DTXSID20286046;BDBM50483050;NSC-43566

Chemical Property of 4-Butylbenzene-1,2,3-triol

Chemical Property:

• Vapor Pressure: 2.55E-05mmHg at 25°C
• Boiling Point: 348.1°C at 760 mmHg
• Flash Point: 171.6°C
• Density: 1.21g/cm³
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 182.094294304
• Heavy Atom Count: 13
• Complexity: 149

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC1=C(C(=C(C=C1)O)O)O

Technology Process of 4-Butylbenzene-1,2,3-triol

There total 2 articles about 4-Butylbenzene-1,2,3-triol 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%

trihydroxy-butyrophenone (2437-61-8) → 2.3.4-Trihydroxy-1-butyl-benzol (14503-28-7)

Guidance literature:

With phosphoric acid; 1% Pd/C; hydrogen; In methanol; water; under 5250.53 Torr; Heating; Autoclave;

DOI:10.1016/j.tet.2010.03.068

Reference yield:

→ 2.3.4-Trihydroxy-1-butyl-benzol (14503-28-7)

Guidance literature:

With hydrogenchloride; amalgamated zinc;

DOI:10.1021/ja01301a036 DOI:10.1039/jr9460000999

Reference yield:

2.3.4-Trihydroxy-1-butyl-benzol (14503-28-7) + ethyl acetoacetate (141-97-9) → 6-butyl-7,8-dihydroxy-4-methyl-coumarin (6345-70-6)

Guidance literature:

With sulfuric acid;

DOI:10.1021/jo50015a008

upstream raw materials:

trihydroxy-butyrophenone

Downstream raw materials:

6-butyl-7,8-dihydroxy-4-methyl-coumarin