4-Octylpyrocatechol

Base Information

• Chemical Name: 4-Octylpyrocatechol
• CAS No.: 7580-46-3
• Molecular Formula: C14H22 O2
• Molecular Weight: 222.327
• European Community (EC) Number: 231-482-2
• DSSTox Substance ID: DTXSID70226715
• Nikkaji Number: J307.888D
• Wikidata: Q83106214
• ChEMBL ID: CHEMBL1276285
• Mol file: 7580-46-3.mol

Synonyms:4-octylbenzene-1,2-diol;7580-46-3;4-Octylpyrocatechol;1,2-Benzenediol,4-octyl-;1,2-Benzenediol, 4-octyl-;4-octylcatechol;CHEMBL1276285;EINECS 231-482-2;AI3-08054;4-Octyl-1,2-benzenediol;SCHEMBL2781286;DTXSID70226715;BDBM50483048;MFCD30342423;AKOS027461007;AS-44346;CS-0130054;A1-19840

Chemical Property of 4-Octylpyrocatechol

Chemical Property:

• Vapor Pressure: 1.28E-05mmHg at 25°C
• Melting Point: 40 °C
• Boiling Point: 357.9°C at 760 mmHg
• PKA: 9.91±0.10(Predicted)
• Flash Point: 165.4°C
• PSA: 40.46000
• Density: 1.019g/cm³
• LogP: 4.00080
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 5.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 222.161979940
• Heavy Atom Count: 16
• Complexity: 170

Purity/Quality:

99% ^*data from raw suppliers

4-Octylbenzene-1,2-diol 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCC1=CC(=C(C=C1)O)O

Technology Process of 4-Octylpyrocatechol

There total 11 articles about 4-Octylpyrocatechol 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: 83.0%

1,2-dimethoxy-4-octyl-benzene (93154-30-4) → 4-n-Octylcatechol (7580-46-3)

Guidance literature:

With boron tribromide; In dichloromethane; at 20 ℃; for 3h;

DOI:10.1039/c6ta07639d

Reference yield: 80.0%

1-(3,4-Dihydroxyphenyl)-n-octanol (118198-70-2) → 4-n-Octylcatechol (7580-46-3)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethanol; for 2h; Ambient temperature; five drops 12N HCl;

DOI:10.1248/cpb.39.1736

Reference yield:

→ 4-n-Octylcatechol (7580-46-3)

Guidance literature:

With palladium on activated charcoal; ethanol; Hydrogenation;

DOI:10.1021/ja01268a003

upstream raw materials:

1-(3,4-Dihydroxyphenyl)-n-octanol

1,2-dimethoxy-4-octyl-benzene

1,2-dimethoxybenzene

Octanoic acid

Refernces

• 1、 Xiao, Zhu-Ping,Ma, Tao-Wu,Fu, Wei-Chang,Peng, Xiao-Chun,Zhang, Ai-Hua,Zhu, Hai-Liang. "The synthesis, structure and activity evaluation of pyrogallol and catechol derivatives as Helicobacter pylori urease inhibitors". experimental part. p. 5064 - 5070. Retrieved 2010/12/24.
• 2、 Naito,Sugiura,Yamaura,Fukaya,Yokoyama,Nakagawa,Ikeda,Senda,Fujita. "Quantitative structure-activity relationship of catechol derivatives inhibiting 5-lipoxygenase". . p. 1736 - 1745. Retrieved 2007/10/02.