2-Methyl-2-propylpropane-1,3-diol

Base Information

• Chemical Name: 2-Methyl-2-propylpropane-1,3-diol
• CAS No.: 78-26-2
• Molecular Formula: C7H16O2
• Molecular Weight: 132.203
• Hs Code.: 2905399590
• European Community (EC) Number: 201-099-5
• NSC Number: 26233
• UNII: YLM5KRU0P4
• DSSTox Substance ID: DTXSID9058814
• Nikkaji Number: J100.448D
• Wikipedia: 2-Methyl-2-propyl-1,3-propanediol
• Wikidata: Q26840853
• Mol file: 78-26-2.mol

Synonyms:78-26-2;2-Methyl-2-propyl-1,3-propanediol;2-Methyl-2-propylpropane-1,3-diol;2,2-Bis(hydroxymethyl)pentane;1,3-Propanediol, 2-methyl-2-propyl-;2-Methyl-2-n-propyl-1,3-propanediol;2,2-Dimethylolpentane;2,2-Dimethylol-pentane;EINECS 201-099-5;UNII-YLM5KRU0P4;NSC 26233;YLM5KRU0P4;AI3-24844;NSC-26233;EC 201-099-5;NSC26233;2-methyl-2-propyl-propane-1,3-diol;Carisoprodol EP Impurity C;1, 2-methyl-2-propyl-;SCHEMBL41037;DTXSID9058814;2-methyl-2-propylpropan-1,3-diol;MFCD00004696;AKOS002313504;NSC 26233, Carisoprodol impurity C;2-methyl-2-propyl-1,3-dihydroxypropane;AS-12828;2-Methyl-2-propyl-1,3-propanediol, 98%;LS-120614;CARISOPRODOL IMPURITY C [EP IMPURITY];D0766;FT-0653241;FT-0671937;EN300-18227;D97667;A839382;W-104286;Q26840853;bis(hydroxymethyl)pentane

Chemical Property of 2-Methyl-2-propylpropane-1,3-diol

Chemical Property:

• Appearance/Colour: white crystalline solid
• Vapor Pressure: 0.00999mmHg at 25°C
• Melting Point: 57-59 °C(lit.)
• Refractive Index: 1.451
• Boiling Point: 234 °C at 760 mmHg
• PKA: 14.57±0.10(Predicted)
• Flash Point: 100.5 °C
• PSA: 40.46000
• Density: 0.95 g/cm³
• LogP: 0.77740
• Storage Temp.: Refrigerator
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 132.115029749
• Heavy Atom Count: 9
• Complexity: 67.3

Purity/Quality:

99% ^*data from raw suppliers

2-Methyl-2-propyl-1,3-propanediol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 36-22
• Safety Statements: 22-24/25-39-26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Alcohols (
• Canonical SMILES: CCCC(C)(CO)CO
• Uses: A intermediate in the synthesis of Carisoprodol

Technology Process of 2-Methyl-2-propylpropane-1,3-diol

There total 6 articles about 2-Methyl-2-propylpropane-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: 98.0%

5-Methyl-5-n-propyl-1,3-dioxan-2-one (7148-50-7) → methanol (67-56-1) + 2-methyl-2-propyl-1,3-propanediol (78-26-2)

Guidance literature:

With [Mn(HN(C₂H₄PⁱPr₂)₂)(CO)₂Br]; hydrogen; sodium t-butanolate; In tetrahydrofuran; at 120 ℃; for 26h; under 22502.3 Torr; Schlenk technique; Glovebox; Autoclave;

DOI:10.1002/anie.201808676

Reference yield:

methylpropylpropanedioic acid diethyl ester (55898-43-6) → 2-methyl-2-propyl-1,3-propanediol (78-26-2)

Guidance literature:

With lithium aluminium tetrahydride; diethyl ether;

DOI:10.1021/jo01094a026 DOI:10.1021/ja01164a108

Reference yield:

formaldehyd (50-00-0,30525-89-4,61233-19-0) + 2-methylvaleraldehyde (123-15-9) → 2-methyl-2-propyl-1,3-propanediol (78-26-2)

Guidance literature:

With potassium hydroxide; water;

upstream raw materials:

formaldehyd

2-methylvaleraldehyde

methylpropylpropanedioic acid diethyl ester

meprobamate

Downstream raw materials:

5-Methyl-5-n-propyl-1,3-dioxan-2-one

meprobamate

2-methyl-1-phenylcarbamoyloxy-2-(phenylcarbamoyloxy-methyl)-pentane

1-(4-ethoxy-phenylcarbamoyloxy)-2-[(4-ethoxy-phenylcarbamoyloxy)-methyl]-2-methyl-pentane

Refernces

• 1、 Kaithal, Akash,H?lscher, Markus,Leitner, Walter. "Catalytic Hydrogenation of Cyclic Carbonates using Manganese Complexes". supporting information. p. 13449 - 13453. Retrieved 2018/09/25.