(R*,S*)-Pentane-2,4-diol

Base Information

• Chemical Name: (R*,S*)-Pentane-2,4-diol
• CAS No.: 3950-21-8
• Molecular Formula: C5H12O2
• Molecular Weight: 104.149
• European Community (EC) Number: 223-542-1
• UNII: R06FXD00ZL
• DSSTox Substance ID: DTXSID801310711
• Nikkaji Number: J112.127H
• Wikidata: Q27287604
• Mol file: 3950-21-8.mol

Synonyms:3950-21-8;(R*,S*)-Pentane-2,4-diol;2,4-Pentanediol, meso-;meso-2,4-pentanediol;rel-(2R,4S)-Pentane-2,4-diol;UNII-R06FXD00ZL;R06FXD00ZL;2,4-Pentanediol, (R*,S*)-;EINECS 223-542-1;syn-2,4-pentanediol;meso-2,4-Petanediol;starbld0030130;meso-pentane-2,4-diol;(2r,4s)-2,4-pentanediol;SCHEMBL524531;rel-(2R,4S)-2,4-Pentanediol;DTXSID801310711;(R*,S*)-2,4-PENTANEDIOL;2,4-PENTANEDIOL, (2R,4S)-REL-;Q27287604

Chemical Property of (R*,S*)-Pentane-2,4-diol

Chemical Property:

• Melting Point: 49°C
• Refractive Index: 1.4403 (estimate)
• Boiling Point: 199.5°Cat760mmHg
• Flash Point: 101.7°C
• PSA: 40.46000
• Density: 0.974g/cm³
• LogP: 0.13810
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 104.083729621
• Heavy Atom Count: 7
• Complexity: 39.3

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CC(C)O)O
• Isomeric SMILES: C[C@H](C[C@H](C)O)O

Technology Process of (R*,S*)-Pentane-2,4-diol

There total 74 articles about (R*,S*)-Pentane-2,4-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: 90.0%

2,2,4,6-tetramethyl-[1,3]dioxane (17227-17-7,20268-00-2,20534-56-9) → pentane-1,3-diol (1825-14-5,3950-21-8,36402-52-5,42075-32-1,72345-23-4,625-69-4)

Guidance literature:

With iodine; In water; acetonitrile; at 20 ℃; for 2h;

DOI:10.1016/j.tetlet.2005.10.043

Reference yield: 86.0%

acetylacetone (123-54-6,81235-32-7) → pentane-1,3-diol (1825-14-5,3950-21-8,36402-52-5,42075-32-1,72345-23-4,625-69-4)

Guidance literature:

With sodium tetrahydroborate; In methanol; water;

Reference yield: 78.0%

acetylacetone (123-54-6,81235-32-7) → (+/-)-2-pentanol (6032-29-7,13403-73-1) + 2-Pentanone (107-87-9) + pentane-1,3-diol (1825-14-5,3950-21-8,36402-52-5,42075-32-1,72345-23-4,625-69-4)

Guidance literature:

With samarium diiodide; water; In tetrahydrofuran; at 20 ℃; for 0.141667h;

DOI:10.1248/cpb.53.1017

upstream raw materials:

methyl magnesium iodide

acetaldol

4-hydroxypentan-2-one

acetylacetone

Downstream raw materials:

2,4-bis-phenylcarbamoyloxy-pentane

penta-1,3-diene

2,4-dibromopentane

nitric acid-(1,3-dimethyl-propanediyl ester)