4,4-DIMETHYL-1-PENTANOL

Base Information

• Chemical Name: 4,4-DIMETHYL-1-PENTANOL
• CAS No.: 3121-79-7
• Molecular Formula: C7H16 O
• Molecular Weight: 116.203
• Hs Code.: 2905199090
• European Community (EC) Number: 826-592-8
• NSC Number: 96804
• UNII: CP386P7VBK
• DSSTox Substance ID: DTXSID30185137
• Nikkaji Number: J1.046.745D
• Wikidata: Q83056114
• Mol file: 3121-79-7.mol

Synonyms:4,4-Dimethyl-1-pentanol;NSC 96804

Chemical Property of 4,4-DIMETHYL-1-PENTANOL

Chemical Property:

• Vapor Pressure: 1.81mmHg at 25°C
• Melting Point: -30.45°C (estimate)
• Refractive Index: 1.4180
• Boiling Point: 146.6°Cat760mmHg
• PKA: 15.19±0.10(Predicted)
• Flash Point: 49.4°C
• PSA: 20.23000
• Density: 0.82g/cm³
• LogP: 1.80500
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 116.120115130
• Heavy Atom Count: 8
• Complexity: 51.9

Purity/Quality:

99%min ^*data from raw suppliers

4,4-dimethylpentan-1-ol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)CCCO

Technology Process of 4,4-DIMETHYL-1-PENTANOL

There total 3 articles about 4,4-DIMETHYL-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:

tert-butylethylene (558-37-2) + carbon monoxide (201230-82-2) → 4,4-dimethyl-1-pentanol (3121-79-7) + 2,2-Dimethylbutane (75-83-2) + 4,4-dimethylpentanal (926-36-3)

Guidance literature:

With hydrogen; methanesulfonic acid; ; In toluene; at 100 ℃; under 38000 Torr; Product distribution; var. olefins;

DOI:10.1016/0022-328X(91)80190-U

Reference yield:

tert-butylethylene (558-37-2) + carbon monoxide (201230-82-2) → 4,4-dimethyl-1-pentanol (3121-79-7) + 2,3,3-trimethylbutan-1-ol (36794-64-6)

Guidance literature:

With ; hydrogen; In ethanol; at 120 ℃; for 16h; under 30400 Torr; Yield given. Yields of byproduct given. Title compound not separated from byproducts;

DOI:10.1039/dt9960001161

Reference yield:

tert-butylethylene (558-37-2) + carbon dioxide (124-38-9,18923-20-1) → 4,4-dimethyl-1-pentanol (3121-79-7) + 2,3,3-trimethylbutan-1-ol (36794-64-6)

Guidance literature:

With dicobalt octacarbonyl; tricarbonyldichlororuthenium (II) dimer; hydrogen; acetic acid; 1-butyl-3-methylimidazolium chloride; In 1-methyl-pyrrolidin-2-one; at 140 ℃; for 10h; Overall yield = 67%; chemoselective reaction; High pressure; Autoclave;

DOI:10.1002/cctc.201802091

upstream raw materials:

tert-butylethylene

carbon monoxide

carbon dioxide

Downstream raw materials:

3-Amino-3-phenyl-propionic acid 4,4-dimethyl-pentyl ester; hydrochloride

4,4-dimethylpentanoic acid

methyl {(2S,4R)-1-[(1S)-1-(3,3-dimethylbutyl)-4,4-dimethylpent-2-yn-1-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl}acetate

N-(4,4-dimethyl-pentyl)-2-(ethylsulfonyl)-6-methyl-4-morpholin-4-yl-benzamide

Refernces

• 1、 MacDougall, Joanna K.,Simpson, Michael C.,Green, Michael J.,Cole-Hamilton, David J.. "Direct formation of alcohols by hydrocarbonylation of alkenes under mild conditions using rhodium trialkylphosphine catalysts". . p. 1161 - 1172. Retrieved 2007/10/03.