6-Methyl-1-heptanol

Base Information

• Chemical Name: 6-Methyl-1-heptanol
• CAS No.: 1653-40-3
• Molecular Formula: C8H18O
• Molecular Weight: 130.23
• Hs Code.: 2905169000
• European Community (EC) Number: 271-231-4,255-061-8,271-361-1,248-133-5,846-641-7
• ICSC Number: 0497
• UN Number: 1993
• UNII: IJF7D6C38T
• DSSTox Substance ID: DTXSID50872375
• Nikkaji Number: J12.469I
• Wikidata: Q27280756
• Mol file: 1653-40-3.mol

Synonyms:6-METHYL-1-HEPTANOL;6-METHYLHEPTAN-1-OL;Isooctanol;1653-40-3;1-Heptanol, 6-methyl-;ISOOCTYL ALCOHOL;26952-21-6;6-Methylheptanol;68526-83-0;6-Methylheptanol (90per cent);6-methyl-heptan-1-ol;UNII-IJF7D6C38T;IJF7D6C38T;EINECS 271-231-4;EINECS 271-361-1;MFCD00060842;EC 271-231-4;68551-09-7;EINECS 255-061-8;METHYL HEPTANOL;Titanium(4+) 6-methylheptan-1-olate;isooctylalcohol;Oxooctyl alcohol;Isooctan-1-ol;Exxal 8;(Isooctyl alcohol );isooctan - 1 - ol;IOA (CHRIS Code);UNII-24SN77KGQP;2-Oktanol (Isooktylalkohol);Isooktylalkohol (2-Oktanol);SCHEMBL26877;MHN;QSPL 119;CHEBI:44009;HSDB 6486;DTXSID50872375;EINECS 248-133-5;STL453649;AKOS006273543;AS-44335;CS-0210352;FT-0627438;FT-0671806;EN300-219548;Q27280756;Z1198149583

Chemical Property of 6-Methyl-1-heptanol

Chemical Property:

• Melting Point: -106°C
• Refractive Index: 1.4255
• Boiling Point: 179.2 °C at 760 mmHg
• PKA: 15.20±0.10(Predicted)
• Flash Point: 71.1 °C
• PSA: 20.23000
• Density: 0.821 g/cm³
• LogP: 2.19510
• Storage Temp.: Refrigerator
• Solubility.: Acetonitrile (Slightly), Chloroform (Soluble), Methanol (Slightly)
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 130.135765193
• Heavy Atom Count: 9
• Complexity: 50.5
• Transport DOT Label: Combustible Liquid

Purity/Quality:

99%, ^*data from raw suppliers

6-Methylheptanol(90%) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: UVCB,Solvents -> Alcohols (
• Canonical SMILES: CC(C)CCCCCO
• Inhalation Risk: A harmful contamination of the air will not or will only very slowly be reached on evaporation of this substance at 20 °C.
• Effects of Short Term Exposure: The substance is irritating to the eyes, skin and respiratory tract. The substance may cause effects on the central nervous system.
• Effects of Long Term Exposure: The substance defats the skin, which may cause dryness or cracking.
• Uses: 6-Methylheptanol is a volatile compound used as flavor and fragrance agent.

Technology Process of 6-Methyl-1-heptanol

There total 18 articles about 6-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: 95.0%

oxirane (75-21-8,99932-75-9) + 1-bromo-5-methylpentane (626-88-0) → 6-methylheptanol (1653-40-3)

Guidance literature:

1-bromo-5-methylpentane; With magnesium; In tetrahydrofuran; at 20 ℃; for 4h;

oxirane; With copper(l) iodide; at -20 ℃;

DOI:10.1007/BF02033674

Reference yield: 92.0%

isooctanoic acid (929-10-2) → 6-methylheptanol (1653-40-3)

Guidance literature:

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

DOI:10.3762/bjoc.8.14

Reference yield: 91.0%

methyl 6-methylheptanoate (2519-37-1) → 6-methylheptanol (1653-40-3)

Guidance literature:

With lithium aluminium tetrahydride; In diethyl ether; for 12h; Reflux;

DOI:10.3762/bjoc.7.200

upstream raw materials:

oxirane

isohexylmagnesium bromide

isooctanoic acid

trimethylene oxide

Downstream raw materials:

(6-Methyl-heptyloxysulfonyl)-phenyl-acetic acid

di-iso-octyl adipate

phosphoric acid-(6-methyl-heptyl ester)-diphenyl ester

bis(2-ethylhexyl) phosphorodithioic acid

Refernces

• 1、 Aiello, Anna,Carbonelli, Sabina,Esposito, Giuseppe,Fattorusso, Ernesto,Iuvone, Teresa,Menna, Marialuisa. "Novel bioactive sulfated alkene and alkanes from the Mediterranean ascidian Halocynthia papillosa". . p. 1590 - 1592. Retrieved 2000.
• 2、 Dickschat, Jeroen S.,Bruns, Hilke,Riclea, Ramona. "Novel fatty acid methyl esters from the actinomycete Micromonospora aurantiaca". . p. 1697 - 1712. Retrieved 2012/02/04.
• 3、 Chavan, Subhash P.,Pasupathy,Shivasankar. "Short and Efficient Synthesis of (±)-A-Factor". . p. 397 - 404. Retrieved 2007/10/03.