1,2-Pentanediol

Base Information

• Chemical Name: 1,2-Pentanediol
• CAS No.: 5343-92-0
• Deprecated CAS: 91049-43-3
• Molecular Formula: C5H12O2
• Molecular Weight: 104.149
• Hs Code.: 2905399090
• European Community (EC) Number: 226-285-3
• NSC Number: 513
• UNII: 50C1307PZG
• DSSTox Substance ID: DTXSID10863522
• Nikkaji Number: J112.123E
• Wikidata: Q3374899
• Mol file: 5343-92-0.mol

Synonyms:1,2-dihydroxypentane;1,2-pentanediol;pentylene glycol

Chemical Property of 1,2-Pentanediol

Chemical Property:

• Appearance/Colour: Clear colourless to slightly yellow oily liquid
• Vapor Pressure: 0.0575mmHg at 25°C
• Melting Point: 50.86°C (estimate)
• Refractive Index: n20/D 1.439(lit.)
• Boiling Point: 206 °C at 760 mmHg
• PKA: 14.49±0.20(Predicted)
• Flash Point: 104.4 °C
• PSA: 40.46000
• Density: 0.978 g/cm³
• LogP: 0.13970
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• Water Solubility.: miscible
• XLogP3: 0.2
• 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% ^*data from raw suppliers

PTD ^*data from reagent suppliers

Safty Information:

• Statements: 36/38
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Alcohols and Polyols, Other
• Canonical SMILES: CCCC(CO)O
• Uses: pentylene glycol is an alcohol with humectant and anti-bacterial properties. 1,2-Pentanediol is used in synthesizing quinoxalines from biomass-derived glycols. Also used in the synthesis of propiconazole (P770100) a fungicide as well as other antifungals.

Technology Process of 1,2-Pentanediol

There total 106 articles about 1,2-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: 41.0%

furfural (98-01-1) → tetrahydrofuran (109-99-9,24979-97-3,77392-70-2) + 2-methyltetrahydrofuran (96-47-9) + Tetrahydrofurfuryl alcohol (97-99-4) + 2-methylfuran (534-22-5) + 1 ,5-pentanediol (111-29-5) + 1,2-pentanediol (5343-92-0)

Guidance literature:

With 3% Pd/C; hydrogen; In isopropyl alcohol; at 219.84 ℃; for 40h; under 25858.1 Torr; Inert atmosphere;

Reference yield: 32.0%

(2-furyl)methyl alcohol (98-00-0,25212-86-6,93793-62-5) → Tetrahydrofurfuryl alcohol (97-99-4) + 2-methylfuran (534-22-5) + 1 ,5-pentanediol (111-29-5) + 1,2-pentanediol (5343-92-0) + pentan-1-ol (71-41-0)

Guidance literature:

With Cu⁽⁵⁰⁾,Zn⁽⁵⁰⁾ (X%); hydrogen; at 170 ℃; for 2h; under 112511 - 187519 Torr; Reagent/catalyst; Autoclave;

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;

upstream raw materials:

sorbitol

β-D-glucose

Tetrahydrofurfuryl alcohol

1-penten

Downstream raw materials:

pentanal

1-Trityloxy-pentan-2-ol

(S)-(-)-1,2-pentanediol

(R)-1,2-pentanediol

Refernces

• 1、 -. "Chromium-Catalyzed Production of Diols From Olefins". Paragraph 0111. . Retrieved 2021/03/19.
• 2、 Ansyah, Fathur Razi,Astuti, Maria Dewi,Hara, Takayoshi,Husain, Sadang,Mustikasari, Kamilia,Rodiansono,Shimazu, Shogo. "Unravelling the one-pot conversion of biomass-derived furfural and levulinic acid to 1,4-pentanediol catalysed by supported RANEY Ni-Sn alloy catalysts". . p. 241 - 250. Retrieved 2022/01/19.