(2,2-Dimethyl-1,3-dioxan-5-yl)methanol

Base Information

• Chemical Name: (2,2-Dimethyl-1,3-dioxan-5-yl)methanol
• CAS No.: 4728-12-5
• Molecular Formula: C7H14O3
• Molecular Weight: 146.186
• Hs Code.: 2932999099
• European Community (EC) Number: 921-958-4
• DSSTox Substance ID: DTXSID60393889
• Nikkaji Number: J1.674.127B
• Wikidata: Q72470602
• Mol file: 4728-12-5.mol

Synonyms:(2,2-dimethyl-1,3-dioxan-5-yl)methanol;4728-12-5;2,2-Dimethyl-5-(hydroxymethyl)-1,3-dixoane;2,2-DIMETHYL-5-HYDROXYMETHYL-1,3-DIOXANE;1,3-Dioxane-5-methanol,2,2-dimethyl-;5-(Hydroxymethyl)-2,2-dimethyl-1,3-dioxane;1,3-Dioxane-5-methanol, 2,2-dimethyl-;5-hydroxymethyl-2,2-dimethyl-1,3-dioxane;MFCD04119722;2,2-dimethyl-1,3-dioxane-5-methanol;SCHEMBL75036;DTXSID60393889;BTAUZIVCHJIXAX-UHFFFAOYSA-N;AMY40695;AKOS015842123;CS-W004995;PB48920;AC-30067;AS-20072;BP-31134;SY031922;2,2-Dimethyl-5-hydroxymethyl-1,3-dioxan;(2,2-dimethyl-1,3-dioxane-5-yl)methanol;(2,2-Dimethyl-1, 3-dioxan-5-yl)methanol;(2,2-dimethyl[1,3]dioxan-5-yl)-methanol;FT-0696059;(2,2-dimethyl-[1,3]dioxan-5-yl)-methanol;(2,2-dimethyl-[1,3] dioxan-5-yl)-methanol;EN300-199325;A857198;J-506816

Chemical Property of (2,2-Dimethyl-1,3-dioxan-5-yl)methanol

Chemical Property:

• Melting Point: 197-198℃
• Boiling Point: 207.7 °C at 760 mmHg
• PKA: 14.58±0.10(Predicted)
• Flash Point: 95.9 °C
• PSA: 38.69000
• Density: 1.004 g/cm³
• LogP: 0.37780
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 0
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 146.094294304
• Heavy Atom Count: 10
• Complexity: 101

Purity/Quality:

98%,99%, ^*data from raw suppliers

(2,2-Dimethyl-1,3-dioxan-5-yl)methanol 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1(OCC(CO1)CO)C

Technology Process of (2,2-Dimethyl-1,3-dioxan-5-yl)methanol

There total 7 articles about (2,2-Dimethyl-1,3-dioxan-5-yl)methanol 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: 99.8%

2-hydroxymethyl-1,3-propanediol (4704-94-3) + 2,2-dimethoxy-propane (77-76-9) → 2,2-dimethyl-5-hydroxymethyl-1,3-dioxane (4728-12-5)

Guidance literature:

With toluene-4-sulfonic acid; In tetrahydrofuran; at 20 ℃; for 2.5h;

DOI:10.1021/jm020173u

Reference yield: 99.0%

2,2-dimethyl-5-ethoxycarbonyl-1,3-dioxane (82962-54-7) → 2,2-dimethyl-5-hydroxymethyl-1,3-dioxane (4728-12-5)

Guidance literature:

With lithium aluminium tetrahydride; In diethyl ether; for 2.5h; Ambient temperature;

DOI:10.1016/S0040-4020(01)80939-X

Reference yield: 85.8%

2-hydroxymethyl-1,3-propanediol (4704-94-3) + acetone (67-64-1) → 2,2-dimethyl-5-hydroxymethyl-1,3-dioxane (4728-12-5)

Guidance literature:

2-hydroxymethyl-1,3-propanediol; acetone; With perchloric acid; In water; at 20 ℃; for 21h;

With ammonium hydroxide; In water; pH=9;

upstream raw materials:

2,2-dimethyl-5-ethoxycarbonyl-1,3-dioxane

2-hydroxymethyl-1,3-propanediol

2,2-dimethoxy-propane

methyl 2,2-dimethyl-1,3-dioxane-5-carboxylate

Downstream raw materials:

(E)-5-<2-(ethoxycarbonyl)ethenyl>-2,2-dimethyl-1,3-dioxane

5-iodomethyl-2,2-dimethyl-1,3-dioxane

R_S-1-methyl-2-(2,2-dimethyl-1,2-dioxolanyl)-2-p-tolylsulfinyl-1-ethanone

1-<(2,2-dimethyl-1,3-dioxan-5yl)methyl>cytosine

Refernces

• 1、 ?pa?ek, Petr,Keough, Dianne T.,Chavchich, Marina,Dra?ínsky, Martin,Janeba, Zlatko,Naesens, Lieve,Edstein, Michael D.,Guddat, Luke W.,Hocková, Dana. "Synthesis and Evaluation of Asymmetric Acyclic Nucleoside Bisphosphonates as Inhibitors of Plasmodium falciparum and Human Hypoxanthine-Guanine-(Xanthine) Phosphoribosyltransferase". . p. 7539 - 7554. Retrieved 2017.
• 2、 Baranov, Mikhail S.,Kaskova, Zinaida M.,Gritсenko, Roman,Postikova, Svetlana G.,Ivashkin, Pavel E.,Kislukhin, Alexander A.,Moskvin, Dmitrii I.,Mineev, Konstantin S.,Arseniev, Alexander S.,Labas, Yulii A.,Yampolsky, Ilia V.. "Synthesis of Panal Terpenoid Core". supporting information. p. 583 - 588. Retrieved 2017/03/11.