2-Methyl-1,3-propanediol

Base Information

• Chemical Name: 2-Methyl-1,3-propanediol
• CAS No.: 2163-42-0
• Deprecated CAS: 141978-56-5,863644-93-3,863644-93-3
• Molecular Formula: C4H10O2
• Molecular Weight: 90.1222
• Hs Code.: 2905399090
• European Community (EC) Number: 412-350-5,606-809-0,928-935-8
• UNII: N8F53B3R4R
• DSSTox Substance ID: DTXSID3029231
• Nikkaji Number: J38.971D
• Wikidata: Q27284705
• RXCUI: 1367168
• Metabolomics Workbench ID: 130603
• ChEMBL ID: CHEMBL3183047
• Mol file: 2163-42-0.mol

Synonyms:2-methyl-1,3-propanediol

Chemical Property of 2-Methyl-1,3-propanediol

Chemical Property:

• Appearance/Colour: colourless liquid
• Vapor Pressure: 0.0225mmHg at 25°C
• Melting Point: -91 °C(lit.)
• Refractive Index: n20/D 1.445(lit.)
• Boiling Point: 221.2 °C at 760 mmHg
• PKA: 14.51±0.10(Predicted)
• Flash Point: 102.5 °C
• PSA: 40.46000
• Density: 1.001 g/cm³
• LogP: -0.39290
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Chloroform (Soluble), DMSO (Slightly), Methanol (Slightly)
• XLogP3: -0.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 90.068079557
• Heavy Atom Count: 6
• Complexity: 24.7

Purity/Quality:

98% min ^*data from raw suppliers

2-Methyl-1,3-propandiol(β-Hydroxyisobutanol) ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Alcohols and Polyols, Other
• Canonical SMILES: CC(CO)CO
• Uses: β-Hydroxyisobutanol is used as a reagent in the synthesis of pyrazolo[1,5-a]pyridinecarbonyl-substituted spirocyclic piperidine ketals as inhibitors of HCV protein NS4B and of hepatitis C viral replication and their lack of cytotoxicity in human cells.

Technology Process of 2-Methyl-1,3-propanediol

There total 32 articles about 2-Methyl-1,3-propanediol 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: 97.0%

2-(Hydroxymethyl)allyl alcohol (3513-81-3) → 2-methyl-1.3-propanediol (2163-42-0)

Guidance literature:

With hydrogen; at 60 ℃; under 15001.5 Torr;

Reference yield: 90.0%

Diethyl methylmalonate (609-08-5) → 2-methyl-1.3-propanediol (2163-42-0)

Guidance literature:

With lithium aluminium tetrahydride; In diethyl ether;

DOI:10.1021/jo00133a033

Reference yield: 85.0%

dimethyl 3-methylglutarate (19013-37-7) → 2-methyl-1.3-propanediol (2163-42-0)

Guidance literature:

With lithium aluminium tetrahydride; In diethyl ether;

DOI:10.1016/S0040-4039(00)97925-5

upstream raw materials:

formaldehyd

benzophenone

diethyl ether

methyl 3-hydroxy-2-methylpropanoate

Downstream raw materials:

methyl-propanedioic acid

2-methylpropane-1,3-diyl bis(4-methylbenzenesulfonate)

1,3-dibromo-2-methylpropane

(R)-3-hydroxy-2-methyl propionic acid

Refernces

• 1、 -. "INDOLE DERIVATIVES AS ALPHA-1 -ANTITRYPSIN MODULATORS FOR TREATING ALPHA-1 -ANTITRYPSIN DEFICIENCY (AATD)". Paragraph 00234; 00316; 00778. . Retrieved 2021/10/11.
• 2、 Kaithal, Akash,van Bonn, Pit,H?lscher, Markus,Leitner, Walter. "Manganese(I)-Catalyzed β-Methylation of Alcohols Using Methanol as C1 Source". supporting information. p. 215 - 220. Retrieved 2019/12/03.