3-Butoxyphenol

Base Information

• Chemical Name: 3-Butoxyphenol
• CAS No.: 18979-72-1
• Molecular Formula: C10H14 O2
• Molecular Weight: 166.22
• Hs Code.: 2909500000
• European Community (EC) Number: 242-715-2
• NSC Number: 35992
• DSSTox Substance ID: DTXSID70172405
• Nikkaji Number: J150.339A
• Wikidata: Q83042500
• Mol file: 18979-72-1.mol

Synonyms:3-Butoxyphenol;18979-72-1;Phenol, 3-butoxy-;Resorcinol Monobutyl Ether;ButylResorcinol-d9;EINECS 242-715-2;3-butoxy-phenol;3-n-butoxyphenol;3-Butoxyphenol #;3-n-butyloxyphenol;NSC35992;Resorcinmonobutylather;3-(n-butoxy)phenol;3-Butoxyphenol, AldrichCPR;SCHEMBL875417;DTXSID70172405;MFCD00058976;NSC 35992;NSC-35992;AKOS009158773;AS-10380;B0701;CS-0113117;FT-0615271;D83059;A902119

Chemical Property of 3-Butoxyphenol

Chemical Property:

• Melting Point: 65-66 °C(lit.)
• Refractive Index: 1.5230-1.5260
• Boiling Point: 269 °C
• PKA: 9.61±0.10(Predicted)
• Flash Point: 132.4°C
• PSA: 29.46000
• Density: 1.029g/cm³
• LogP: 2.57110
• Storage Temp.: 2-8°C
• Water Solubility.: 1.37g/L(30 oC)
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 166.099379685
• Heavy Atom Count: 12
• Complexity: 114

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-Butoxyphenol ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22-37/38-40-41-43-52/53
• Safety Statements: 26-36/37/39-61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCOC1=CC=CC(=C1)O
• Uses: 3-Butoxyphenol is an inhibitor of oral bacteria. Antibacterial agent.

Technology Process of 3-Butoxyphenol

There total 10 articles about 3-Butoxyphenol 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: 92.0%

1-bromo-butane (109-65-9) + recorcinol (108-46-3) → 3-n-butoxyphenol (18979-72-1)

Guidance literature:

Reference yield: 51.0%

recorcinol (108-46-3) + butan-1-ol (71-36-3) → 3-n-butoxyphenol (18979-72-1)

Guidance literature:

With cerium triflate; at 130 ℃; for 120h; Inert atmosphere;

DOI:10.1039/c1gc15481h

Reference yield:

C16H28O2Si → 3-n-butoxyphenol (18979-72-1)

Guidance literature:

With tetrabutyl ammonium fluoride; In tetrahydrofuran; at 20 ℃; Inert atmosphere;

DOI:10.1021/acs.jmedchem.1c01078

upstream raw materials:

butyl para-toluenesulfonate

resorcinol; sodium-compound

diethylamine

1-bromo-butane

Downstream raw materials:

3-Butyloxy-phenylessigsaeure

diethyl-carbamic acid-(3-butoxy-phenyl ester)

5-(3-Butoxy-phenoxy)-pentanoic acid methyl ester

2-(3-Butoxy-phenoxy)-1-(4-isobutyl-phenyl)-ethanone

Refernces

• 1、 -. "Synthesizing method of 3-butoxyphenol". Paragraph 0018-0052. . Retrieved 2018/03/26.
• 2、 Cazorla, Clement,Pfordt, Emilie,Duclos, Marie-Christine,Metay, Estelle,Lemaire, Marc. "O-Alkylation of phenol derivatives via a nucleophilic substitution". scheme or table. p. 2482 - 2488. Retrieved 2011/10/31.