4-Methyl-1-pentanol

Base Information

• Chemical Name: 4-Methyl-1-pentanol
• CAS No.: 626-89-1
• Molecular Formula: C6H14O
• Molecular Weight: 102.177
• European Community (EC) Number: 210-969-3
• NSC Number: 91492
• UNII: X796XFP7D4
• DSSTox Substance ID: DTXSID0044313
• Nikkaji Number: J71.272H
• Wikipedia: Isohexanol
• Wikidata: Q3278329
• Metabolomics Workbench ID: 3399
• ChEMBL ID: CHEMBL2260955
• Mol file: 626-89-1.mol

Synonyms:4-METHYL-1-PENTANOL;4-Methylpentan-1-ol;626-89-1;Isohexanol;Isohexyl alcohol;4-Methylpentanol;2-Methyl-5-pentanol;iso-Hexanol;1-Pentanol, 4-methyl-;Pentanol, 4-methyl-;4-Methyl-pentan-1-ol;1320-98-5;EINECS 210-969-3;NSC 91492;BRN 1731303;UNII-X796XFP7D4;AI3-38564;X796XFP7D4;DTXSID0044313;CHEBI:63910;MFCD00002962;NSC-91492;4-01-00-01721 (Beilstein Handbook Reference);NSC91492;4-METHYLAMYL ALCOHOL;SCHEMBL23739;4-Methyl-1-pentanol, 97%;DTXCID608683;CHEMBL2260955;AMY39142;BCP06801;Tox21_301292;LMFA05000541;AKOS000120019;CS-W007511;HY-W007511;NCGC00257551-01;CAS-626-89-1;CS-17323;LS-84481;SY016761;LS-101900;FT-0612065;FT-0670466;M0775;EN300-19997;F20439;A848895;Q3278329

Chemical Property of 4-Methyl-1-pentanol

Chemical Property:

• Appearance/Colour: colorless clear liquid
• Melting Point: -48.42°C (estimate)
• Refractive Index: n20/D 1.414(lit.)
• Boiling Point: 151.6 °C at 760 mmHg
• PKA: 15.21±0.10(Predicted)
• Flash Point: 51.7 °C
• PSA: 20.23000
• Density: 0.814 g/cm³
• LogP: 1.41490
• Storage Temp.: Flammables area
• Water Solubility.: 10.42g/L(20 oC)
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 102.104465066
• Heavy Atom Count: 7
• Complexity: 33.2

Purity/Quality:

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

Isohexanol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi:Irritant
• Statements: R10:; R37:
• Safety Statements: S16:; S24/25:

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Solvents -> Alcohols (
• Canonical SMILES: CC(C)CCCO
• Uses: 4-Methyl-1-pentanol is used as a cosmetic compound with an antimicrobial effect especially deodorants. Isohexanol is used as a cosmetic compound with an antimicrobial effect especially deodorants.

Technology Process of 4-Methyl-1-pentanol

There total 43 articles about 4-Methyl-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: 98.0%

5-hydroxydihydrofuran-2(3H)-one (50768-69-9) → 4-Methyl-1-pentanol (626-89-1)

Guidance literature:

With sodium tetrahydroborate; sodium methylate; In methanol; at 25 ℃; for 3h; Reagent/catalyst; Inert atmosphere;

DOI:10.1021/acs.joc.7b02993

Reference yield: 94.0%

4-Methylpentanoic acid (646-07-1) → 4-Methyl-1-pentanol (626-89-1)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; at 20 ℃; for 2h; Inert atmosphere;

DOI:10.3762/bjoc.8.14

Reference yield: 89.0%

2-{(E)-2-[Dimethyl-(4-methyl-pentyloxy)-silanyl]-vinyl}-phenol (152753-76-9) → 4-Methyl-1-pentanol (626-89-1)

Guidance literature:

In acetonitrile; for 0.5h; Irradiation;

DOI:10.1021/jo00077a010

upstream raw materials:

oxirane

isobutylmagnesium bromide

di-iso-butylmagnesium

isobutylmagnesium iodide

Downstream raw materials:

1-iodo-4-methylpentane

4-Methyl-1-pentene

4-Methylpentanoic acid

1-bromo-5-methylpentane

Refernces

• 1、 Lambert, Tristan H.,Steiniger, Keri A.. "Primary Alcohols via Nickel Pentacarboxycyclopentadienyl Diamide Catalyzed Hydrosilylation of Terminal Epoxides". supporting information. p. 8013 - 8017. Retrieved 2021/10/25.
• 2、 Ogawa, Takahiko,Ruddy, Adam J.,Sydora, Orson L.,Stradiotto, Mark,Turculet, Laura. "Cobalt- and Iron-Catalyzed Isomerization-Hydroboration of Branched Alkenes: Terminal Hydroboration with Pinacolborane and 1,3,2-Diazaborolanes". supporting information. p. 417 - 423. Retrieved 2017/04/26.