2-(Hydroxymethyl)butane-1,3-diol

Base Information

• Chemical Name: 2-(Hydroxymethyl)butane-1,3-diol
• CAS No.: 67953-02-0
• Molecular Formula: C5H12O3
• Molecular Weight: 120.148
• European Community (EC) Number: 267-939-8
• DSSTox Substance ID: DTXSID10887061
• Nikkaji Number: J317.297J
• Mol file: 67953-02-0.mol

Synonyms:2-Hydroxymethyl-1,3-butanediol;2-(Hydroxymethyl)butane-1,3-diol;67953-02-0;1,3-Butanediol, 2-(hydroxymethyl)-;EINECS 267-939-8;SCHEMBL5014477;DTXSID10887061;2-(Hydroxymethyl)-1,3-butanediol;AKOS030253234

Chemical Property of 2-(Hydroxymethyl)butane-1,3-diol

Chemical Property:

• Vapor Pressure: 0.000292mmHg at 25°C
• Boiling Point: 286.7°Cat760mmHg
• Flash Point: 145.5°C
• PSA: 60.69000
• Density: 1.151g/cm³
• LogP: -1.03200
• XLogP3: -1.1
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 120.078644241
• Heavy Atom Count: 8
• Complexity: 51.6

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C(CO)CO)O

Technology Process of 2-(Hydroxymethyl)butane-1,3-diol

There total 3 articles about 2-(Hydroxymethyl)butane-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:

carbon monoxide (201230-82-2) + (2R/3R)/(2S,3S)-2,3-epoxy-butanol (55058-23-6,26097-34-7) → 2-hydroxymethyl-butane-1,3-diol (67953-02-0) + (2R,3S)-threo-3-methylbutane-1,2,4-triol (77333-26-7)

Guidance literature:

With hydrogenchloride; trimethylsilan; dicobalt octacarbonyl; Yield given. Yields of byproduct given. Title compound not separated from byproducts; 1.) CH₂Cl₂, 0 deg C, 1 atm, 72 h; 2.) room temp., 20 min;

DOI:10.1021/ja00202a040

Reference yield:

→ 2-hydroxymethyl-butane-1,3-diol (67953-02-0)

Guidance literature:

With nickel; Hydrogenation;

Reference yield:

→ 2-hydroxymethyl-butane-1,3-diol (67953-02-0)

Guidance literature:

Keton 5, H2/Ni;

upstream raw materials:

carbon monoxide

(2R/3R)/(2S,3S)-2,3-epoxy-butanol