2-Pentylpropane-1,3-diol

Base Information

• Chemical Name: 2-Pentylpropane-1,3-diol
• CAS No.: 25462-23-1
• Molecular Formula: C8H18O2
• Molecular Weight: 146.23
• Hs Code.: 2905399090
• DSSTox Substance ID: DTXSID60948353
• Nikkaji Number: J50.903E
• Wikidata: Q72500340
• Mol file: 25462-23-1.mol

Synonyms:2-pentylpropane-1,3-diol;25462-23-1;2-N-PENTYLPROPANE-1,3-DIOL;2-Pentyl-1,3-propanediol;1,3-Propanediol, 2-pentyl-;BRN 1847383;MFCD00801123;2-pentylpropane-1,3diol;2-n-pentylpropane-1,3diol;SCHEMBL22426;2-n-Pentylpropan-1,3-diol;2-n-pentylpropane-1, 3-diol;DTXSID60948353;AKOS015915235;CS-W016353;SB66410;CS-12677;SY129852;LS-120696;FT-0657192

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

Chemical Property:

• Vapor Pressure: 0.00242mmHg at 25°C
• Refractive Index: 1.452
• Boiling Point: 255.8 °C at 760 mmHg
• PKA: 14.55±0.10(Predicted)
• Flash Point: 117.3 °C
• PSA: 40.46000
• Density: 0.938 g/cm³
• LogP: 1.16750
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 146.130679813
• Heavy Atom Count: 10
• Complexity: 60.3

Purity/Quality:

99% ^*data from raw suppliers

2-Pentylpropane-1,3-diol 97% ^*data from reagent suppliers

Safty Information:

• Statements: 20/21-65
• Safety Statements: 23-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC(CO)CO

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

There total 11 articles about 2-Pentylpropane-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: 99.0%

diethyl n-pentylmalonate (6065-59-4) → 2-pentylpropane-1,3-diol (25462-23-1)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; at 20 ℃; for 21h; Reflux;

Reference yield: 57.0%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + heptanal (111-71-7) → 2-pentylpropane-1,3-diol (25462-23-1)

Guidance literature:

formaldehyd; heptanal; L-proline; In N,N-dimethyl-formamide; at 20 ℃;

With sodium tetrahydroborate; In methanol; at 0 ℃; Further stages.;

DOI:10.1016/j.tetlet.2004.06.062

Reference yield:

diethyl malonate (105-53-3) → 2-pentylpropane-1,3-diol (25462-23-1)

Guidance literature:

With sulfuric acid; In sodium-dried diethyl ether; diethyl ether; water;

upstream raw materials:

diethyl n-pentylmalonate

5-bromopentylmalonic acid diethyl ester

Acetic acid 2-acetoxymethyl-3-cyclohexyl-propyl ester

formaldehyd

Downstream raw materials:

2-(4-Hexyloxy-phenyl)-5-pentyl-[1,3]dioxane

2-(4-Hexyloxy-phenyl)-5-pentyl-[1,3]dioxane

2-(4-Heptyloxy-phenyl)-5-pentyl-[1,3]dioxane

2-(4-Heptyloxy-phenyl)-5-pentyl-[1,3]dioxane

Refernces

• 1、 Brenna, Elisabetta,Cannavale, Flavia,Crotti, Michele,De Vitis, Valerio,Gatti, Francesco G.,Migliazza, Gaia,Molinari, Francesco,Parmeggiani, Fabio,Romano, Diego,Santangelo, Sara. "Synthesis of Enantiomerically Enriched 2-Hydroxymethylalkanoic Acids by Oxidative Desymmetrisation of Achiral 1,3-Diols Mediated by Acetobacter aceti". . p. 3796 - 3803. Retrieved 2016/12/24.
• 2、 Nagamine, Takashi,Januszko, Adam,Kaszynski, Piotr,Ohta, Kiminori,Endo, Yasuyuki. "Mesogenic, optical, and dielectric properties of 5-substituted 2-[12-(4-pentyloxyphenyl)-p-carboran-1-yl] [1,3]dioxanes". . p. 3836 - 3843. Retrieved 2007/10/03.