Ethyl 3-formyl-2,4-dihydroxy-6-methylbenzoate

Base Information

• Chemical Name: Ethyl 3-formyl-2,4-dihydroxy-6-methylbenzoate
• CAS No.: 39503-14-5
• Molecular Formula: C11H12O5
• Molecular Weight: 224.213
• DSSTox Substance ID: DTXSID60398112
• Nikkaji Number: J409.534K
• Wikidata: Q82199907
• Metabolomics Workbench ID: 139001
• ChEMBL ID: CHEMBL493032
• Mol file: 39503-14-5.mol

Synonyms:Ethyl hematommate;ethyl 3-formyl-2,4-dihydroxy-6-methylbenzoate;HAEMATOMMIC ACID, ETHYL ESTER;39503-14-5;Ethyl haematommate;SpecPlus_000064;Benzoic acid, 3-formyl-2,4-dihydroxy-6-methyl-, ethyl ester;Spectrum2_000629;Spectrum3_000886;Spectrum4_000978;Spectrum5_001812;Hematommic acid ethyl ester;Haematommic acid ethyl ester;KBioGR_001355;SPECTRUM205071;DivK1c_006160;SPBio_000598;CHEMBL493032;SCHEMBL12998324;KBio1_001104;KBio3_001772;DTXSID60398112;HUXJGSHUVDWZAM-UHFFFAOYSA-N;CCG-38544;SDCCGMLS-0066940.P001;NCGC00095517-01;ethyl3-formyl-2,4-dihydroxy-6-methylbenzoate;ethyl 2,4-dihydroxy-3-formyl-6-methylbenzoate;Ethyl 3-formyl-6-methyl-2,4-dihydroxy-benzoate;SR-05000002469;SR-05000002469-1

Chemical Property of Ethyl 3-formyl-2,4-dihydroxy-6-methylbenzoate

Chemical Property:

• Vapor Pressure: 0.00026mmHg at 25°C
• Boiling Point: 314oC at 760 mmHg
• Flash Point: 117.3oC
• PSA: 83.83000
• Density: 1.329g/cm3
• LogP: 1.39540
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 224.06847348
• Heavy Atom Count: 16
• Complexity: 265

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=C(C(=C(C=C1C)O)C=O)O

Technology Process of Ethyl 3-formyl-2,4-dihydroxy-6-methylbenzoate

There total 6 articles about Ethyl 3-formyl-2,4-dihydroxy-6-methylbenzoate 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: 65.0%

Dichloromethyl methyl ether (4885-02-3) + ethyl 4-(benzyloxy)-2-hydroxy-6-methylbenzoate (39503-11-2) → ethyl hematommate (39503-14-5) + ethyl 4-benzyloxy-3-formyl-2-hydroxy-6-methylbenzoate (124281-12-5) + ethyl 4-benzyloxy-5-formyl-2-hydroxy-6-methylbenzoate (124281-11-4)

Guidance literature:

With titanium tetrachloride; In dichloromethane; at -10 ℃; for 1.5h;

Reference yield:

ethanol (64-17-5) + atranorin (479-20-9) → 2,4-dihydroxy-3,6-dimethyl-benzoic acid methyl ester (4707-47-5) + ethyl hematommate (39503-14-5)

Guidance literature:

With alkali; at 150 ℃; im Rohr;

DOI:10.1385/BTER:77:1:53

Reference yield:

ethyl orselinate (2524-37-0) → ethyl hematommate (39503-14-5)

Guidance literature:

With aluminium trichloride; diethyl ether; Einleiten von Chlorwasserstoff; Erwaermen des Reaktionsprodukts mit Wasser;

DOI:10.1002/hlca.19330160139

upstream raw materials:

ethanol

atranorin

Dichloromethyl methyl ether

ethyl 4-(benzyloxy)-2-hydroxy-6-methylbenzoate

Downstream raw materials:

ethyl 3-formyl-4,6-dihydroxy-2,5-dimethylbenzoate

2,5-dimethyl-1,3-benzenediol

3-chloro-5-formyl-4,6-dihydroxy-2-methyl-benzoic acid

3-chloro-2,6-dihydroxy-4-methylbenzaldehyde