2-Octanol, 2-methyl-

Base Information

• Chemical Name: 2-Octanol, 2-methyl-
• CAS No.: 628-44-4
• Molecular Formula: C9H20O
• Molecular Weight: 144.257
• European Community (EC) Number: 211-044-7
• NSC Number: 21984
• UNII: I38JIM8KS0
• DSSTox Substance ID: DTXSID5060855
• Nikkaji Number: J96.509J
• Wikidata: Q81989206
• Mol file: 628-44-4.mol

Synonyms:2-Methyl-2-octanol;2-Octanol, 2-methyl-;628-44-4;2-Methyloctan-2-ol;2-Methyl-octan-2-ol;1,1-Dimethylheptyl alcohol;I38JIM8KS0;EINECS 211-044-7;NSC 21984;NSC-21984;AI3-24901;NSC21984;1,1-dimethyl-1-heptanol;UNII-I38JIM8KS0;N-HEXYLDIMETHYLCARBINOL;SCHEMBL101294;2 - methyloctan - 2 - ol;DTXSID5060855;MFCD00021849;AKOS006275612;AS-56958;SY289490;FT-0601927;D93517;10.14272/KBCNUEXDHWDIFX-UHFFFAOYSA-N.1;doi:10.14272/KBCNUEXDHWDIFX-UHFFFAOYSA-N.1;W-104953

Chemical Property of 2-Octanol, 2-methyl-

Chemical Property:

• Vapor Pressure: 0.305mmHg at 25°C
• Melting Point: 6.15°C (estimate)
• Refractive Index: 1.431
• Boiling Point: 178 °C at 760 mmHg
• Flash Point: 71.1 °C
• PSA: 20.23000
• Density: 0.825 g/cm³
• LogP: 2.72770
• Storage Temp.: Refrigerator
• Solubility.: Chloroform, Ethyl Acetate, DMSO
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 144.151415257
• Heavy Atom Count: 10
• Complexity: 76.8

Purity/Quality:

99% ^*data from raw suppliers

2-Methyl-2-octanol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Solvents -> Alcohols (
• Canonical SMILES: CCCCCCC(C)(C)O
• Uses: 2-Methyl-2-octanol is a useful synthetic intermediate. It can be used as an intermediate to synthesize 4-(1,1-Dimethylheptyl)phenol Diethoxylate (D472850) which is capable of stimulating vitellogenin gene expression in trout hepatocytes, gene transcription in transfected cells, and the growth of breast cancer cell lines.

Technology Process of 2-Octanol, 2-methyl-

There total 37 articles about 2-Octanol, 2-methyl- 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: 90.0%

ethyl heptanoate (106-30-9) + methyllithium (917-54-4) → 2-methyl-2-octanol (628-44-4)

Guidance literature:

In hexane; at -78 - 20 ℃; for 1.16667h;

DOI:10.1002/anie.201806059

Reference yield: 88.5%

methylmagnesium chloride (676-58-4) + hexyl-methyl-ketone (111-13-7) → 2-methyl-2-octanol (628-44-4)

Guidance literature:

methylmagnesium chloride; hexyl-methyl-ketone; In tetrahydrofuran; at 20 - 25 ℃; for 25.5h;

With water; In tetrahydrofuran; at 20 ℃;

Reference yield: 75.0%

hexyl-methyl-ketone (111-13-7) + methyl iodide (74-88-4) → 2-methyl-2-octanol (628-44-4)

Guidance literature:

With samarium diiodide; In tetrahydrofuran; Ambient temperature;

DOI:10.1021/ja00528a029

upstream raw materials:

2-methylheptanal

methylmagnesium chloride

methylmagnesium bromide

2-bromoheptanal

Downstream raw materials:

dimethyloctanoic acid

4-(1,1-dimethylheptyl)-phenol

4-Nitro-perbenzoesaeure-<1.1-dimethyl-heptylester>

5,5-Dimethyl-undecan

Refernces

• 1、 -. "METHODS AND COMPOSITIONS RELATING TO ULTRAPURE 5-(1,1-DIMETHYLHEPTYL)-RESORCINOL". Page/Page column 28-29; 33. . Retrieved 2019/05/10.
• 2、 Shing, Ka-Pan,Liu, Yungen,Cao, Bei,Chang, Xiao-Yong,You, Tingjie,Che, Chi-Ming. "N-Heterocyclic Carbene Iron(III) Porphyrin-Catalyzed Intramolecular C(sp3)–H Amination of Alkyl Azides". supporting information. p. 11947 - 11951. Retrieved 2018/09/11.