DL-Pantothenyl ethyl ether

Base Information

• Chemical Name: DL-Pantothenyl ethyl ether
• CAS No.: 667-84-5
• Molecular Formula: C11H23NO4
• Molecular Weight: 233.308
• Hs Code.: 2924199090
• European Community (EC) Number: 613-985-2
• DSSTox Substance ID: DTXSID60862363
• Mol file: 667-84-5.mol

Synonyms:DL-Pantothenyl ethyl ether;667-84-5;N-(3-ethoxypropyl)-2,4-dihydroxy-3,3-dimethylbutanamide;Pantothenyl ethyl ether;DL-Panthenol Ethyl Ether;DL-Pantothenylethylether;Ethoxypropyl-hydroxy-hexanamide;Butanamida, N-(3-etoxipropil)-2,4-dihidroxi-3,3-dimetil-, (2R)-;Butanamide, N-(3-ethoxypropyl)-2,4-dihydroxy-3,3-dimethyl-,(R)-;SCHEMBL2408471;(+)- N- (3- ethoxypropyl)- 2, 4- dihydroxy- 3, 3- dimethylbutyramide;AMY6681;DTXSID60862363;MRAMPOPITCOOIN-UHFFFAOYSA-N;MFCD03548274;AKOS024288586;AS-15591;FT-0625599;EC 416-510-5;Butanamide, N-(3-ethoxypropyl)-2,4-dihydroxy-3,3-dimethyl-

Chemical Property of DL-Pantothenyl ethyl ether

Chemical Property:

• Melting Point: 98-101 °C(lit.)
• Refractive Index: 1.473-1.477
• Boiling Point: 443.8 °C at 760 mmHg
• PKA: 13.04±0.20(Predicted)
• Flash Point: 222.2 °C
• PSA: 78.79000
• Density: 1.073 g/cm³
• LogP: 0.29950
• XLogP3: 0
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 233.16270821
• Heavy Atom Count: 16
• Complexity: 206

Purity/Quality:

99% ^*data from raw suppliers

DL-Ethyl-panthenol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Safety Statements: 23-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOCCCNC(=O)C(C(C)(C)CO)O
• Uses: DL-Ethyl-panthenol is a component found in hair care products.

Technology Process of DL-Pantothenyl ethyl ether

There total 7 articles about DL-Pantothenyl ethyl ether 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: 80.9%

2,5-dihydroxybenzyl thioacetate (171366-64-6) → 2,5-dihydroxybenzyl mercaptan (5273-75-6)

Guidance literature:

With hydrogenchloride; for 5h;

DOI:10.1021/ac00120a013

Reference yield:

2,5-dimethoxybenzyl bromide (60732-17-4) → 2,5-dihydroxybenzyl mercaptan (5273-75-6)

Guidance literature:

Multi-step reaction with 3 steps

1: 82.6 percent / dimethylformamide / 2 h

2: 46.8 percent / AlCl₃, propanethiol / CH₂Cl₂ / 2 h / Ambient temperature

3: 80.9 percent / conc. HCl / 5 h

With hydrogenchloride; aluminium trichloride; 1-thiopropane; In dichloromethane; N,N-dimethyl-formamide;

DOI:10.1021/ac00120a013

Reference yield:

2-methylbenzene-1,4-diol (95-71-6,96937-50-7) → 2,5-dihydroxybenzyl mercaptan (5273-75-6)

Guidance literature:

Multi-step reaction with 5 steps

1: 93.9 percent / aq. NaOH / ethanol / 7 h / Heating

2: 99.2 percent / NBS, benzoyl peroxide / CCl₄ / 2 h / Heating

3: 82.6 percent / dimethylformamide / 2 h

4: 46.8 percent / AlCl₃, propanethiol / CH₂Cl₂ / 2 h / Ambient temperature

5: 80.9 percent / conc. HCl / 5 h

With hydrogenchloride; sodium hydroxide; N-Bromosuccinimide; aluminium trichloride; Perbenzoic acid; 1-thiopropane; In tetrachloromethane; ethanol; dichloromethane; N,N-dimethyl-formamide;

DOI:10.1021/ac00120a013

upstream raw materials:

1,4-Diacetoxy-2--benzol

2,5-dihydroxybenzyl thioacetate

2,5-dimethoxybenzyl bromide

2-methylbenzene-1,4-diol

Refernces