2-Ethylpropane-1,3-diol

Base Information

• Chemical Name: 2-Ethylpropane-1,3-diol
• CAS No.: 2612-29-5
• Molecular Formula: C5H12O2
• Molecular Weight: 104.149
• Hs Code.: 2905399090
• European Community (EC) Number: 220-038-3
• UNII: 9YQ4707ATI
• DSSTox Substance ID: DTXSID7044897
• Nikkaji Number: J192.116I
• Wikidata: Q27273389
• ChEMBL ID: CHEMBL3187400
• Mol file: 2612-29-5.mol

Synonyms:2-Ethylpropane-1,3-diol;2612-29-5;2-ETHYL-1,3-PROPANEDIOL;1,3-Propanediol, 2-ethyl-;EINECS 220-038-3;UNII-9YQ4707ATI;9YQ4707ATI;DTXSID7044897;dimethylolpropan;1,1-dimethylolpropane;2-ethyl-1,3-propane diol;SCHEMBL50253;CHEMBL3187400;DTXCID5024897;Tox21_301262;AB3752;MFCD09909398;AKOS006314910;AM10034;SB66481;NCGC00256061-01;AS-44730;CAS-2612-29-5;CS-0210382;FT-0657393;EN300-85205;A805536;A818190;Q27273389;Z1198261463

Chemical Property of 2-Ethylpropane-1,3-diol

Chemical Property:

• Melting Point: 50.86°C (estimate)
• Refractive Index: 1.4470
• Boiling Point: 221.882 °C at 760 mmHg
• PKA: 14.51±0.10(Predicted)
• Flash Point: 105.272 °C
• PSA: 40.46000
• Density: 0.978 g/cm³
• LogP: -0.00280
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Chloroform, Methanol
• XLogP3: 0
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 104.083729621
• Heavy Atom Count: 7
• Complexity: 33.1

Purity/Quality:

99.9% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(CO)CO
• Uses: 2-Ethyl-1,3-propanediol is an intermediate in the synthesis of Peloruside A related compounds, novel antimitotic agents with Paclitaxel (P132500)-like microtubule-stabilizing activity.

Technology Process of 2-Ethylpropane-1,3-diol

There total 11 articles about 2-Ethylpropane-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: 97.0%

dimethyl ethylmalonate (26717-67-9) → 2-ethyl-1,3-propandiol (2612-29-5)

Guidance literature:

With lithium borohydride; In tetrahydrofuran; at 0 - 20 ℃; for 16h; Inert atmosphere;

Reference yield: 95.0%

ethyl diethyl malonate (133-13-1) → 2-ethyl-1,3-propandiol (2612-29-5)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; for 72h; Reflux;

DOI:10.1002/ejoc.200800334

Reference yield: 25.0%

diethyl ethylidenemalonate (1462-12-0) → 2-ethyl-1,3-propandiol (2612-29-5)

Guidance literature:

With sodium tetrahydroborate; In methanol; tert-butyl alcohol; for 4h; Heating;

upstream raw materials:

ethyl diethyl malonate

diethyl ethylidenemalonate

ethanol

triethylaluminum

Downstream raw materials:

3-ethylglutaric acid

2-ethylpropane-1,3-diyl dimethanesulfonate

2-ethylpropane-1,3-diol di-p-toluenesulphonate

2-hydroxymethyl-butyric acid