4-Methyl-1-heptanol

Base Information

• Chemical Name: 4-Methyl-1-heptanol
• CAS No.: 817-91-4
• Molecular Formula: C8H18 O
• Molecular Weight: 130.23
• European Community (EC) Number: 831-709-0
• UNII: 5W3F8V410R
• DSSTox Substance ID: DTXSID001002134
• Nikkaji Number: J721.243G
• Wikidata: Q27262947
• Mol file: 817-91-4.mol

Synonyms:4-Methyl-1-heptanol;817-91-4;4-methylheptan-1-ol;1-Heptanol, 4-methyl-;5W3F8V410R;UNII-5W3F8V410R;4-Methyl-heptan-1-ol;SCHEMBL497222;LLUQZGDMUIMPTC-UHFFFAOYSA-N;DTXSID001002134;EINECS 271-227-2;MFCD00060841;AKOS011898069;(+/-)-4-METHYL-1-HEPTANOL;AS-57458;4-METHYL-1-HEPTANOL, (+/-)-;FT-0752256;EN300-312828;A1-03542;Q27262947

Chemical Property of 4-Methyl-1-heptanol

Chemical Property:

• Melting Point: -61.15°C (estimate)
• Refractive Index: 1.4253
• Boiling Point: 182.7°C
• PKA: 15.17±0.10(Predicted)
• PSA: 20.23000
• Density: 0.8065
• LogP: 2.19510
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 130.135765193
• Heavy Atom Count: 9
• Complexity: 52.5

Purity/Quality:

99% ^*data from raw suppliers

4-methylheptan-1-ol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(C)CCCO

Technology Process of 4-Methyl-1-heptanol

There total 23 articles about 4-Methyl-1-heptanol 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: 97.0%

sec-amyl magnesium bromide (57325-22-1) + 1-bromo-3-propanol (627-18-9) → 4-methyl-1-heptanol (817-91-4)

Guidance literature:

1-bromo-3-propanol; With dilithium tetrachlorocuprate; In tetrahydrofuran; at 0 ℃; Inert atmosphere;

sec-amyl magnesium bromide; In tetrahydrofuran; at 0 - 20 ℃; for 4.75h;

DOI:10.1002/cbdv.201600020

Reference yield:

4-Methyl-5-oxo-heptensaeure-aethylester (20923-34-6) → 4-methyl-1-heptanol (817-91-4)

Guidance literature:

Multi-step reaction with 2 steps

1: N₂H₄, H₂O, KOH / bis-(2-hydroxy-ethyl) ether

2: LiAlH₄

With potassium hydroxide; lithium aluminium tetrahydride; water; hydrazine; In diethylene glycol;

DOI:10.1021/ja00788a024

Reference yield:

4-Methyl-heptansaeure (3302-03-2) → 4-methyl-1-heptanol (817-91-4)

Guidance literature:

With lithium aluminium tetrahydride;

DOI:10.1021/ja00788a024

upstream raw materials:

(+/-)-Ethyl 4-methylheptanoate

4-Methyl-heptansaeure

4-methyl-hept-3-en-1-ol

4-methyl-hepta-3,5-dien-1-ol

Downstream raw materials:

1-bromo-4-methylheptane

4-Methyl-heptansaeure

4-methylnonane

Refernces

• 1、 Hedenstroem, Erik,Nguyen, Ba-Vu,Silks III, Louis A.. "Do enzymes recognise remotely located stereocentres? Highly enantioselective Candida rugosa lipase-catalysed esterification of the 2- to 8-methyldecanoic acids". . p. 835 - 844. Retrieved 2007/10/03.