5-Ethylbenzene-1,3-diol

Base Information

• Chemical Name: 5-Ethylbenzene-1,3-diol
• CAS No.: 4299-72-3
• Molecular Formula: C8H10O2
• Molecular Weight: 138.166
• Hs Code.: 2907299090
• DSSTox Substance ID: DTXSID40510118
• Nikkaji Number: J801.944D
• Wikidata: Q82368194
• Mol file: 4299-72-3.mol

Synonyms:5-ethyl-1,3-benzenediol;4299-72-3;5-Ethylbenzene-1,3-diol;5-Ethylresorcinol;1,3-Benzenediol, 5-ethyl-;1,3-dihydroxy-5-ethylbenzene;MFCD13192705;5-ethyl-resorcinol;5-ethyl-benzene-1,3-diol;SCHEMBL69634;DTXSID40510118;MSFGJICDOLGZQK-UHFFFAOYSA-N;AKOS005259563;MS-20241;SY268081;CS-0360779;F94665

Chemical Property of 5-Ethylbenzene-1,3-diol

Chemical Property:

• Vapor Pressure: 0.004mmHg at 25°C
• Melting Point: 98-99℃ (benzene hexane )
• Refractive Index: 96-97 (589.3 nm)
• Boiling Point: 271.464oC at 760 mmHg
• PKA: 9.55±0.10(Predicted)
• Flash Point: 132.912oC
• PSA: 40.46000
• Density: 1.16g/cm3
• LogP: 1.66020
• Storage Temp.: Refrigerator
• Solubility.: Acetone (Slightly), DMSO (Slightly), Methanol (Slightly)
• XLogP3: 2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 138.068079557
• Heavy Atom Count: 10
• Complexity: 93.4

Purity/Quality:

99%, ^*data from raw suppliers

5-Ethyl-1,3-benzenediol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCC1=CC(=CC(=C1)O)O
• Uses: 5-Ethyl-1,3-benzenediol is a useful compound that is utilized in polycarbonate-?polyester blends. As well, it is a useful reactant for the synthesis of organic compounds such as resorcinol-?formaldehyde, and dihydroxyphthalic acids.

Technology Process of 5-Ethylbenzene-1,3-diol

There total 11 articles about 5-Ethylbenzene-1,3-diol 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: 91.7%

(((5-vinyl-1,3-phenylene)bis(oxy))bis(methylene))dibenzene (185254-53-9) → 5-ethylresorcinol (4299-72-3)

Guidance literature:

With palladium 10% on activated carbon; hydrogen; In methanol; ethyl acetate;

Reference yield: 85.0%

3,5-dihydroxyacetophenone (51863-60-6) → 5-ethylresorcinol (4299-72-3)

Guidance literature:

With hydrogenchloride; hydrogen; palladium on activated charcoal; at 20 ℃; for 16h;

DOI:10.1021/jm010833f

Reference yield:

1,3-dimethoxy-5-ethylbenzene (51768-56-0) → 5-ethylresorcinol (4299-72-3)

Guidance literature:

With hydrogen iodide; acetic acid;

upstream raw materials:

1,3-dimethoxy-5-ethylbenzene

3,5-dihydroxyacetophenone

rac-1-(3,5-dimethoxyphenyl)ethan-1-ol

3,5-dimethoxybenzaldehdye

Downstream raw materials:

2,5-dichlorobenzenesulfonic acid 3-ethyl-5-hydroxyphenyl ester

3,5-dichloro-2-methoxybenzenesulfonic acid 3-ethyl-5-hydroxyphenyl ester

2-methoxy-5-methylbenzenesulfonic acid 3-ethyl-5-hydroxyphenyl ester

2,3-dichlorobenzenesulfonic acid 3-ethyl-5-hydroxyphenyl ester

Refernces

• 1、 -. "BROMODOMAIN INHIBITORS FOR TREATING DISEASE". Paragraph 0230-0231. . Retrieved 2016/03/19.
• 2、 Zhou, Ting,Shi, Qian,Chen, Chin-Ho,Zhu, Hao,Huang, Li,Ho, Phong,Lee, Kuo-Hsiung. "Anti-AIDS agents 79. Design, synthesis, molecular modeling and structure-activity relationships of novel dicamphanoyl-2′,2′- dimethyldihydropyranochromone (DCP) analogs as potent anti-HIV agents". experimental part. p. 6678 - 6689. Retrieved 2010/10/18.