Texanol

Base Information

• Chemical Name: Texanol
• CAS No.: 77-68-9
• Deprecated CAS: 80525-37-7
• Molecular Formula: C12H24O3
• Molecular Weight: 216.321
• European Community (EC) Number: 246-771-9,201-049-2
• ICSC Number: 0629
• UNII: 9LJI14453C
• DSSTox Substance ID: DTXSID10872295
• Nikkaji Number: J36.598J
• Wikidata: Q27272708
• ChEMBL ID: CHEMBL3184970
• Mol file: 77-68-9.mol

Synonyms:2,2,4-trimethyl-1,3-pentanediol monoisobutyrate;Texanol

Chemical Property of Texanol

Chemical Property:

• Vapor Pressure: 0.00378mmHg at 25°C
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 216.17254462
• Heavy Atom Count: 15
• Complexity: 207

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Statements: R36/37/38:对眼睛、呼吸道和皮肤有刺激作用
• Safety Statements: S24/25:

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Other Organic Compounds
• Canonical SMILES: CC(C)C(C(C)(C)COC(=O)C(C)C)O
• Inhalation Risk: Evaporation at 20 °C is negligible; a nuisance-causing concentration of airborne particles can, however, be reached quickly on spraying.
• Effects of Short Term Exposure: The substance is irritating to the eyes and skin.

Technology Process of Texanol

There total 11 articles about Texanol 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: 64.75%

isobutyraldehyde (78-84-2) → texanol (77-68-9)

Guidance literature:

With 8‐butyl‐1,8‐diazabicyclo[5.4.0]undec‐7‐enium imidazolide; In water; at 70 ℃; for 2h; Solvent; Reagent/catalyst; Temperature; Time; Green chemistry;

DOI:10.1002/aoc.5145

Reference yield: 38.0%

isobutyraldehyde (78-84-2) → texanol (77-68-9) + 2,2,4-trimethyl-1,3-pentanediol diisobutyrate (6846-50-0) + 2-methylpropionic acid 3-hydroxy-2,2-dimethyl-1-(1-methylethyl)propyl ester (18491-15-1)

Guidance literature:

O₂W^(1-)*Li⁽¹⁺⁾; In tetrahydrofuran; at 40 ℃; for 24h; Yields of byproduct given; variation of temperature;

DOI:10.1021/jo00156a001

Reference yield:

isobutyraldehyde (78-84-2) → 2,2,4-trimethylpentan-1,3-diol (144-19-4) + texanol (77-68-9) + 2,2,4-trimethyl-1,3-pentanediol diisobutyrate (6846-50-0) + 2-methylpropionic acid 3-hydroxy-2,2-dimethyl-1-(1-methylethyl)propyl ester (18491-15-1) + isobutyric Acid (79-31-2)

Guidance literature:

With sodium hydroxide; In water; at 60 ℃; for 4h; Concentration; Overall yield = 63.6 %Chromat.;

DOI:10.2478/s11696-013-0450-5

upstream raw materials:

isobutyraldehyde

2,2,4-trimethylpentan-1,3-diol

isobutyric Acid

5,5-dimethyl-2,6-bis(propan-2-yl)-1,3-dioxan-4-ol

Downstream raw materials:

5-isobutyryloxy-2,4,4-trimethyl-pent-2-ene

2,2,4-trimethylpentan-1,3-diol

isobutyric Acid

mono(2,2,4-trimethylpentane-1,3-diol monoisobutyrate) phthalate

Refernces

• 1、 -. "Synthesis method for 1,3-glycol monoester". Paragraph 0025-0035. . Retrieved 2019/11/12.
• 2、 -. "Method for directly synthesizing 2,2,4-trimethyl-1,3-pentanediol diisobutyrate from isobutyraldehyde". Paragraph 0054; 0056; 0057. . Retrieved 2016/10/24.