2,2,4-Trimethyl-1-pentanol

Base Information

• Chemical Name: 2,2,4-Trimethyl-1-pentanol
• CAS No.: 123-44-4
• Molecular Formula: C8H18 O
• Molecular Weight: 130.23
• Hs Code.: 2905199090
• European Community (EC) Number: 204-628-8
• NSC Number: 35410
• UNII: IX60R7GK8R
• DSSTox Substance ID: DTXSID6073158
• Nikkaji Number: J49.949H
• Wikidata: Q82001568
• Mol file: 123-44-4.mol

Synonyms:2,2,4-TRIMETHYL-1-PENTANOL;2,2,4-Trimethylpentan-1-ol;123-44-4;1-Pentanol, 2,2,4-trimethyl-;2,2,4-Trimethylpentanol;1331-40-4;DIISOPROPYL METHYL CARBINOL;2.2.4-TRIMETHYL-1-PENTANOL;EINECS 204-628-8;NSC 35410;BRN 1697386;IX60R7GK8R;AI3-26041;NSC-35410;4-01-00-01795 (Beilstein Handbook Reference);2,4-Trimethylpentanol;UNII-IX60R7GK8R;2,4-Trimethyl-1-pentanol;1-Pentanol,2,4-trimethyl-;SCHEMBL104641;Pentanol, 2,2,4-trimethyl-;DTXSID6073158;NSC35410;MFCD00021979;AKOS006229221;LS-101910;EN300-1247822;WLN: Q1X1 & 1 & 1Y1 & 1;F8884-2044;3-(4-METHYLPIPERIDINE-1-CARBONYL)PHENYLBORONICACID

Chemical Property of 2,2,4-Trimethyl-1-pentanol

Chemical Property:

• Vapor Pressure: 0.961mmHg at 25°C
• Melting Point: -70°C
• Refractive Index: 1.4280
• Boiling Point: 157.9 °C at 760 mmHg
• PKA: 15.17±0.10(Predicted)
• Flash Point: 56.6 °C
• PSA: 20.23000
• Density: 0.821 g/cm³
• LogP: 2.05100
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 130.135765193
• Heavy Atom Count: 9
• Complexity: 74.6

Purity/Quality:

98%min ^*data from raw suppliers

2,2,4-Trimethyl-1-pentanol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Solvents -> Alcohols (
• Canonical SMILES: CC(C)CC(C)(C)CO
• Uses: 2,2,4-Trimethyl-1-pentanol is an aliphatic alcohol producing a fruity odor and used in the food industry as an additive.

Technology Process of 2,2,4-Trimethyl-1-pentanol

There total 16 articles about 2,2,4-Trimethyl-1-pentanol 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:

2,2,4-trimethylpentane (540-84-1) → 2,2,4-trimethyl-1-pentanol (123-44-4) + 2,2,4-trimethyl-3-pentanol (5162-48-1) + 2,4,4-trimethylpentan-1-ol (16325-63-6) + 2,4,4-trimethyl-2-pentanol (690-37-9)

Guidance literature:

With [2,2]bipyridinyl; dihydrogen peroxide; triphenylphosphine; iron(III) chloride; In acetonitrile; at 60 ℃; Further Variations:; Catalysts; Reagents; Product distribution;

DOI:10.1016/j.tetlet.2005.05.007

Reference yield:

2,2,4-trimethylpentane (540-84-1) → 2,2,4-trimethyl-1-pentanol (123-44-4) + 2,2,4-trimethyl-3-pentanol (5162-48-1) + 2,4,4-trimethyl-2-pentanol (690-37-9)

Guidance literature:

With air; dihydrogen peroxide; olefin carbonyl osmium⁽⁰⁾; In acetonitrile; at 60 ℃; Further Variations:; Catalysts; Reagents; Solvents; Temperatures; Product distribution;

DOI:10.1016/j.jorganchem.2005.10.028

Reference yield:

trans-2,2,4,4-tetramethylcyclobutane-1,3-diol → 2,2,4-trimethyl-1-pentanol (123-44-4) + 2,2,4-trimethylpentan-1,3-diol (144-19-4) + 2,2,4-trimethyl-3-pentanol (5162-48-1) + 2,4-dimethyl-3-pentanol (600-36-2) + cis-2,2,4,4-tetramethylcyclobutane-1,3-diol

Guidance literature:

With isobutyl isobutanoate; 5 % platinum on carbon; at 50 - 200 ℃; under 5250.53 - 21002.1 Torr; Product distribution / selectivity; Inert atmosphere;

upstream raw materials:

2,2,4-trimethylpent-4-enal

acetic acid-(2,2,4-trimethyl-pent-3-enyl ester)

2,2,4-trimethylpentanoic acid

methanol

Downstream raw materials:

2,2,4-Trimethylpentyl-N-naphthyl anthranilate

2,2,4-Trimethylamyl Anthranilate

1-chloro-2,2,4-trimethyl pentane

Phenyl-(2,2,4-trimethyl-pentyloxysulfonyl)-acetic acid

Refernces

• 1、 -. "PROCESS FOR THE ISOMERIZATION OF 2,2,4,4-TETRAALKYLCYCLOBUTANE-1,3-DIOLS". Page/Page column 7. . Retrieved 2012/06/18.
• 2、 Shul'pin, Georgiy B.,Golfeto, Camilla C.,Süss-Fink, Georg,Shul'pina, Lidia S.,Mandelli, Dalmo. "Alkane oxygenation with H2O2 catalysed by FeCl 3 and 2,2′-bipyridine". . p. 4563 - 4567. Retrieved 2007/10/03.