Pantoate

Base Information

• Chemical Name: Pantoate
• CAS No.: 470-29-1
• Molecular Formula: C6H12 O4
• Molecular Weight: 148.159
• Wikidata: Q27093035
• Metabolomics Workbench ID: 146546
• Mol file: 470-29-1.mol

Synonyms:pantoate;(R)-pantoate;2,4-DIHYDROXY-3,3-DIMETHYL-BUTYRATE;L-pantoate;3guz;(2R)-2,4-dihydroxy-3,3-dimethylbutanoate;CHEBI:15980;DB01930;PD008291;Q27093035

Chemical Property of Pantoate

Chemical Property:

• Vapor Pressure: 6.16E-07mmHg at 25°C
• Melting Point: 124 °C
• Boiling Point: 368.7°Cat760mmHg
• PKA: 3.73±0.27(Predicted)
• Flash Point: 191°C
• PSA: 77.76000
• Density: 1.259g/cm³
• LogP: -0.54960
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 147.06573383
• Heavy Atom Count: 10
• Complexity: 124

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)C(C(=O)[O-])O
• Isomeric SMILES: CC(C)(CO)[C@H](C(=O)[O-])O

Technology Process of Pantoate

There total 9 articles about Pantoate 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: 82.0%

DL-pantolactone → D-(-)-pantolactone + (+-)-2,4-dihydroxy-3,3-dimethyl-butyric acid (470-29-1)

Guidance literature:

With sodium hydroxide; In (2S)-N-methyl-1-phenylpropan-2-amine hydrate; water;

Reference yield:

2,4-dihydroxy-3,3-dimethylbutanoic acid ethyl ester → (+-)-2,4-dihydroxy-3,3-dimethyl-butyric acid (470-29-1)

Guidance literature:

2,4-dihydroxy-3,3-dimethylbutanoic acid ethyl ester; With water; sodium hydroxide; at 100 ℃; for 1h; Green chemistry;

With hydrogenchloride; In water; pH=3 - 4; Temperature; Green chemistry;

Reference yield:

isobutyraldehyde (78-84-2) + Glyoxilic acid (298-12-4) → (+-)-2,4-dihydroxy-3,3-dimethyl-butyric acid (470-29-1)

Guidance literature:

isobutyraldehyde; Glyoxilic acid; With triethylamine; at 20 - 30 ℃; for 3h;

With 5%-palladium/activated carbon; hydrogen; In 1,2-dichloro-ethane; at 20 - 25 ℃; for 4h; Reagent/catalyst; Temperature; Solvent; Autoclave;

upstream raw materials:

2,2-dimethyl-3-hydroxypropionaldehyde

hydrogen cyanide

pantolactone

isobutyraldehyde

Downstream raw materials:

L-pantoic acid

pantolactone

Refernces

• 1、 -. "Environment-friendly synthesis method of D-calcium pantothenate intermediate D, L-pantoyl lactone". Paragraph 0036; 0045-0052. . Retrieved 2017/04/18.
• 2、 -. "Nopinylamines". . . Retrieved 2008/06/13.