1,4-Pentanediol

Base Information

• Chemical Name: 1,4-Pentanediol
• CAS No.: 626-95-9
• Molecular Formula: C5H12 O2
• Molecular Weight: 104.149
• European Community (EC) Number: 210-973-5
• DSSTox Substance ID: DTXSID20870727
• Nikkaji Number: J112.125A
• Mol file: 626-95-9.mol

Synonyms:1,4-Pentanediol;Pentane-1,4-diol;626-95-9;EINECS 210-973-5;MFCD00004560;AI3-08028;1,4 pentanediol;1,4-Pentanediol, 99%;SCHEMBL50388;GLOBUAZSRIOKLN-UHFFFAOYSA-;DTXSID20870727;AKOS024462638;AS-30506;SY239899;CS-0154051;FT-0690903;EN300-172378

Chemical Property of 1,4-Pentanediol

Chemical Property:

• Vapor Pressure: 0.00029mmHg at 25°C
• Melting Point: 50.86°C (estimate)
• Refractive Index: n20/D 1.447(lit.)
• Boiling Point: 72-73 °C0.03 mm Hg(lit.)
• PKA: 15.09±0.20(Predicted)
• Flash Point: >230 °F
• PSA: 40.46000
• Density: 0.986 g/mL at 25 °C(lit.)
• LogP: 0.13970
• Storage Temp.: Inert atmosphere,Room Temperature
• Solubility.: Chloroform, Methanol (Sparingly)
• 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: 37.1

Purity/Quality:

98%,99%, ^*data from raw suppliers

1,4-Pentanediol ^*data from reagent suppliers

Safty Information:

• Safety Statements: S24/25:Avoid contact with skin and eyes.

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(CCCO)O
• Uses: 1,4-Pentanediol is a useful synthetic intermediate. It was used in the preparation of poly(ortho ester). 1,4-Pentanediol on dehydration in water at 573K yields five-membered ether, 2-methyltetrahydrofuran. 1,4-Pentanediol was used in the preparation of poly(ortho ester).

Technology Process of 1,4-Pentanediol

There total 199 articles about 1,4-Pentanediol 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: 28.5%

carbon dioxide (124-38-9,18923-20-1) + carbon monoxide (201230-82-2) → methanol (67-56-1) + propan-1-ol (71-23-8) + propylene glycol (57-55-6,63625-56-9) + 1,4-Pentanediol (626-95-9) + 1 ,5-pentanediol (111-29-5) + Butane-1,4-diol (110-63-4) + diethyl ether (60-29-7,927820-24-4) + methane (34557-54-5,27936-85-2) + ethanol (64-17-5) + (+/-)-2-pentanol (6032-29-7,13403-73-1) + 1.3-butanediol (18826-95-4,107-88-0) + 1,2-pentanediol (5343-92-0) + ethane (74-84-0) + propane (74-98-6) + Dimethyl ether (115-10-6,157621-61-9) + ethyl methyl ether (540-67-0) + 2-methyl-propan-1-ol (78-83-1) + 2-pentanol (584-02-1) + pentan-1-ol (71-41-0) + 1,3-pentanediol (3174-67-2) + acetic acid methyl ester (79-20-9) + isopropyl alcohol (67-63-0,8013-70-5) + iso-butanol (78-92-2,15892-23-6) + tert-butyl alcohol (75-65-0) + butan-1-ol (71-36-3) + 1,2-dihydroxybutane (584-03-2)

Guidance literature:

With hydrogen; Cu/Co/Al; at 260 - 320 ℃; under 45004.5 - 75007.5 Torr; Conversion of starting material;

Reference yield: 28.5%

carbon dioxide (124-38-9,18923-20-1) + carbon monoxide (201230-82-2) → methanol (67-56-1) + propan-1-ol (71-23-8) + propylene glycol (57-55-6,63625-56-9) + 1,4-Pentanediol (626-95-9) + 1 ,5-pentanediol (111-29-5) + Butane-1,4-diol (110-63-4) + diethyl ether (60-29-7,927820-24-4) + ethanol (64-17-5) + (+/-)-2-pentanol (6032-29-7,13403-73-1) + 1.3-butanediol (18826-95-4,107-88-0) + 1,2-pentanediol (5343-92-0) + Dimethyl ether (115-10-6,157621-61-9) + ethyl methyl ether (540-67-0) + 2-methyl-propan-1-ol (78-83-1) + 2-pentanol (584-02-1) + pentan-1-ol (71-41-0) + 1,3-pentanediol (3174-67-2) + acetic acid methyl ester (79-20-9) + isopropyl alcohol (67-63-0,8013-70-5) + iso-butanol (78-92-2,15892-23-6) + tert-butyl alcohol (75-65-0) + butan-1-ol (71-36-3) + 1,2-dihydroxybutane (584-03-2)

Guidance literature:

With hydrogen; Zn/Cr/K; at 350 - 420 ℃; under 75007.5 - 135014 Torr; Conversion of starting material;

Reference yield: 5.0%

furfural (98-01-1) → tetrahydrofuran (109-99-9,24979-97-3,77392-70-2) + 2-methyltetrahydrofuran (96-47-9) + Tetrahydrofurfuryl alcohol (97-99-4) + 4-butanolide (96-48-0) + 1,4-Pentanediol (626-95-9) + 1,2-pentanediol (5343-92-0) + pentan-1-ol (71-41-0) + Cyclopentanol (96-41-3) + levulinic acid (123-76-2) + cyclopentanone (120-92-3) + 5-methyl-dihydro-furan-2-one (108-29-2)

Guidance literature:

With hydrogen; ruthenium; at 150 - 300 ℃; for 0 - 4h; Product distribution / selectivity;

upstream raw materials:

2-methylfuran

5-methyl-5H-furan-2-one

1,4-dichloropentane

pent-2-yne-1,4-diol

Downstream raw materials:

5-diethylaminopentan-2-ol

5-Hydroxy-2-pentanone

4-oxopentyl acetate

1,4-dibromopentane

Refernces

• 1、 Du, Xian-Long,Bi, Qing-Yuan,Liu, Yong-Mei,Cao, Yong,He, He-Yong,Fan, Kang-Nian. "Tunable copper-catalyzed chemoselective hydrogenolysis of biomass-derived γ-valerolactone into 1,4-pentanediol or 2-methyltetrahydrofuran". . p. 935 - 939. Retrieved 2012.
• 2、 Stadler, Bernhard M.,Brandt, Adrian,Kux, Alexander,Beck, Horst,de Vries, Johannes G.. "Properties of Novel Polyesters Made from Renewable 1,4-Pentanediol". . p. 556 - 563. Retrieved 2020.
• 3、 Zubar, Viktoriia,Lichtenberger, Niels,Schelwies, Mathias,Oeser, Thomas,Hashmi, A. Stephen K.,Schaub, Thomas. "Manganese-Catalyzed Hydrogenation of Sclareolide to Ambradiol". . . Retrieved 2021/11/16.
• 4、 Omoruyi, Uwaila,Page, Samuel J.,Apps, Samantha L.,White, Andrew J.P.,Long, Nicholas J.,Miller, Philip W.. "Synthesis and characterisation of a range of Fe, Co, Ru and Rh triphos complexes and investigations into the catalytic hydrogenation of levulinic acid". . . Retrieved 2021/01/19.