Benzoic acid, 4-((7-(3-methyl-5-isoxazolyl)heptyl)oxy)-, ethyl ester

Base Information

Chemical Name:Benzoic acid, 4-((7-(3-methyl-5-isoxazolyl)heptyl)oxy)-, ethyl ester
CAS No.:91945-23-2
Molecular Formula:C20H27NO4
Molecular Weight:345.4327
Hs Code.:
ChEMBL ID:CHEMBL53791
DSSTox Substance ID:DTXSID60919442
Wikidata:Q82891955

Synonyms:91945-23-2;Benzoic acid, 4-((7-(3-methyl-5-isoxazolyl)heptyl)oxy)-, ethyl ester;Benzoic acid, 4-[[7-(3-methyl-5-isoxazolyl)heptyl]oxy]-, ethyl ester;CHEMBL53791;SCHEMBL11031034;DTXSID60919442;AEYKNJRIATYHEF-UHFFFAOYSA-N;ethyl 4-[7-(3-methylisoxazol-5-yl)heptoxy]benzoate;5-[7-(4-ethoxycarbonylphenoxy)heptyl]-3-methylisoxazole;ETHYL 4-{[7-(3-METHYL-1,2-OXAZOL-5-YL)HEPTYL]OXY}BENZOATE

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Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

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Chemical Property of Benzoic acid, 4-((7-(3-methyl-5-isoxazolyl)heptyl)oxy)-, ethyl ester

Chemical Property:

Vapor Pressure:5.24E-10mmHg at 25°C
Boiling Point:496.8°Cat760mmHg
Flash Point:254.2°C
Density:1.079g/cm³
XLogP3:5.1
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:12
Exact Mass:345.19400834
Heavy Atom Count:25
Complexity:369

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CCOC(=O)C1=CC=C(C=C1)OCCCCCCCC2=CC(=NO2)C

Technology Process of Benzoic acid, 4-((7-(3-methyl-5-isoxazolyl)heptyl)oxy)-, ethyl ester

There total 3 articles about Benzoic acid, 4-((7-(3-methyl-5-isoxazolyl)heptyl)oxy)-, ethyl ester 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%

: 64-17-5
ethanol

: 91944-98-8
ethyl 4-<<7-(3-methyl-5-isoxazolyl)heptyl>oxy>benzonitrile

: 91945-23-2
5-[7-(4-ethoxycarbonylphenoxy)heptyl]-3-methylisoxazole

Guidance literature:: With sulfuric acid; for 6h; Heating;
DOI:10.1021/jm00383a011

Reference yield:

: 300-87-8
3,5-dimethyl-1,2-oxazole

: 91945-23-2
5-[7-(4-ethoxycarbonylphenoxy)heptyl]-3-methylisoxazole

Guidance literature:: Multi-step reaction with 2 steps

1: 1.) n-BuLi / 1.) THF, hexane, -70 deg C, 30 min, 2.) THF, hexane, RT, overnight

2: 92 percent / conc. aq. H₂SO₄ / 6 h / Heating

With n-butyllithium; sulfuric acid;
DOI:10.1021/jm00383a011

Reference yield:

: 91944-99-9
4-<(6-bromohexyl)-oxy>benzonitrile

: 91945-23-2
5-[7-(4-ethoxycarbonylphenoxy)heptyl]-3-methylisoxazole

Guidance literature:: Multi-step reaction with 2 steps

1: 1.) n-BuLi / 1.) THF, hexane, -70 deg C, 30 min, 2.) THF, hexane, RT, overnight

2: 92 percent / conc. aq. H₂SO₄ / 6 h / Heating

With n-butyllithium; sulfuric acid;
DOI:10.1021/jm00383a011