4-Methyloctan-1-ol

Base Information

• Chemical Name: 4-Methyloctan-1-ol
• CAS No.: 38514-03-3
• Molecular Formula: C9H20 O
• Molecular Weight: 144.257
• European Community (EC) Number: 253-976-7
• DSSTox Substance ID: DTXSID50959372
• Nikkaji Number: J294.683A
• Metabolomics Workbench ID: 3219
• Mol file: 38514-03-3.mol

Synonyms:4-Methyloctan-1-ol;38514-03-3;EINECS 253-976-7;4-methyloctanol;hexane-2-propanol;4-Methyl-1-octanol;starbld0034292;1-Octanol, 4-methyl-;SCHEMBL380951;DTXSID50959372;CHEBI:178398;MWWKESKJRHQWEF-UHFFFAOYSA-N;LMFA05000129

Chemical Property of 4-Methyloctan-1-ol

Chemical Property:

• Vapor Pressure: 0.102mmHg at 25°C
• Melting Point: 6.15°C (estimate)
• Refractive Index: 1.4331
• Boiling Point: 196.6°Cat760mmHg
• Flash Point: 79.5°C
• PSA: 20.23000
• Density: 0.824g/cm³
• LogP: 2.58520
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 144.151415257
• Heavy Atom Count: 10
• Complexity: 61.7

Purity/Quality:

99% ^*data from raw suppliers

4-Methyl-1-octanol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(C)CCCO
• Uses: 4-Methyl-1-octanol is an intermediate in the synthesis of 1,2-Cyclohexanedicarboxylic Acid Mono 4-Methyloctan-1-ol Ester which is a possible metabolite of the di(isononyl)cyclohexane-1,2-dicarboxylate (DINCH) monoester (MINCH).

Technology Process of 4-Methyloctan-1-ol

There total 13 articles about 4-Methyloctan-1-ol 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: 75.0%

(+/-)-Ethyl 4-methyloctanoate (56196-53-3,54831-51-5) → 4-methyloctan-1-ol (38514-03-3)

Guidance literature:

With lithium aluminium tetrahydride; In diethyl ether; Heating;

DOI:10.1023/B:JOEC.0000006390.43868.3b

Reference yield:

→ 4-methyloctan-1-ol (38514-03-3)

Guidance literature:

With copper chromite; at 250 ℃; under 139746 - 198587 Torr; Hydrogenation;

Reference yield:

→ 4-methyloctan-1-ol (38514-03-3)

Guidance literature:

With copper chromite; at 250 ℃; under 139746 - 198587 Torr; Hydrogenation;

upstream raw materials:

4-methyl-octane-1,4-diol

(E)-4-methyloct-3-en-1-ol

(+/-)-Ethyl 4-methyloctanoate

rac-4-methyloctanoic acid

Downstream raw materials:

6-methyldecanoic acid

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.