3-Methyl-1-hexanol

Base Information

• Chemical Name: 3-Methyl-1-hexanol
• CAS No.: 13231-81-7
• Molecular Formula: C₇H₁₆O
• Molecular Weight: 116.203
• Hs Code.: 2905190098
• DSSTox Substance ID: DTXSID20927629
• Nikkaji Number: J101.018B
• Mol file: 13231-81-7.mol

Synonyms:3-METHYL-1-HEXANOL;3-methylhexan-1-ol;13231-81-7;1-Hexanol, 3-methyl-;3-methylhexanol;SCHEMBL497428;DTXSID20927629;YGZVAQICDGBHMD-UHFFFAOYSA-N;MFCD01321178;AKOS009157982;AS-57350;CS-0216041;M1246;EN300-323196;T71716

Chemical Property of 3-Methyl-1-hexanol

Chemical Property:

• Melting Point: -30.45°C (estimate)
• Refractive Index: 1.4240 to 1.4270
• Boiling Point: 161.3°Cat760mmHg
• PKA: 15.14±0.10(Predicted)
• Flash Point: 61.8°C
• PSA: 20.23000
• Density: 0.818g/cm³
• LogP: 1.80500
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 116.120115130
• Heavy Atom Count: 8
• Complexity: 43.7

Purity/Quality:

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

3-Methyl-1-hexanol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(C)CCO
• Uses: 3-Methyl-1-hexanol is a component of the aroma profile of Brazilian wines. It is also a component of the volatile oil from aerial parts and underground parts of Cynanchum paniculatum

Technology Process of 3-Methyl-1-hexanol

There total 20 articles about 3-Methyl-1-hexanol 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:

→ (3S)-3-Methylhexan-1-ol (13231-81-7,86423-92-9,111768-08-2,70575-26-7)

Guidance literature:

With copper oxide-chromium oxide; at 250 ℃; Hydrogenation_.unter Druck;

DOI:10.1021/ja01166a095

Reference yield:

3-methylhexanoic acid (3780-58-3) → (3R)-3-Methylhexan-1-ol (86423-92-9) + (3S)-3-Methylhexan-1-ol (13231-81-7,86423-92-9,111768-08-2,70575-26-7)

Guidance literature:

With borane-THF; In tetrahydrofuran; at 20 ℃; for 6h; Title compound not separated from byproducts;

DOI:10.1002/(SICI)1521-3765(19990702)5:7<2055::AID-CHEM2055>3.0.CO;2-9

Reference yield:

(4S)-3-(3-methylhexanoyl)-4-phenyloxazolidin-2-one → (3S)-3-Methylhexan-1-ol (13231-81-7,86423-92-9,111768-08-2,70575-26-7)

Guidance literature:

With methanol; lithium borohydride; In diethyl ether; at -20 - 20 ℃; for 1h;

DOI:10.1021/jo049567e

upstream raw materials:

(S)-ethyl 3-methylhexanoate

(1S,2R,6S,7S,8S)-8-(tert-Butyl-diphenyl-silanyloxy)-5-((S)-3-methyl-hexanoyl)-3-oxa-5-aza-tricyclo[5.2.1.0^2,6]decan-4-one

(3S)-3-Methylhexanoic acid

3-methylhexanoic acid

Downstream raw materials:

(+)(S)-1-chloro-3-methyl-hexane

(4R)-3-((5S)-(2E)-methyloct-2-enoyl)-4-phenyloxazolidin-2-one

(4R)-3-((3S,5S)-(2E)-3,5-dimethyloctanoyl)-4-phenyloxazolidin-2-one

(2R,6R,8S,3E)-1-benzyloxy-2,4,8-trimethylundec-3-en-6-ol