5-(1,1-Dimethylheptyl)resorcinol

Base Information

• Chemical Name: 5-(1,1-Dimethylheptyl)resorcinol
• CAS No.: 56469-10-4
• Molecular Formula: C15H24O2
• Molecular Weight: 236.354
• Hs Code.: 2907299090
• European Community (EC) Number: 260-193-4
• DSSTox Substance ID: DTXSID70205020
• Nikkaji Number: J296.676J
• Wikidata: Q72470544
• Mol file: 56469-10-4.mol

Synonyms:5-(1,1-Dimethylheptyl)resorcinol;56469-10-4;5-(2-methyloctan-2-yl)benzene-1,3-diol;5-(1,1-Dimethyl-heptyl)resorcinol;1,3-Benzenediol, 5-(1,1-dimethylheptyl)-;5-(1',1'-DIMETHYLHEPTYL)RESORCINOL;EINECS 260-193-4;MFCD03001733;5-(1,1-Dimethyl-heptyl)-benzene-1,3-diol;5-(1,1-DIMETHYLHEPTYL)-1,3-BENZENEDIOL;5-(1,1-DIMETHYLHEPTYL)BENZENE-1,3-DIOL;5-(1,1-Dimethylheptyl)resorcino;SCHEMBL69123;DTXSID70205020;5-(1,1-dimethylheptyl)-resorcin;5-(1,1-dimethylheptyl)-resorcinol;BCP11297;AKOS015890349;AC-1727;MB02548;SS-4366;SY036569;5-(1,1-dimethyl-heptyl)benzene-1,3-diol;A8096;AM20040729;CS-0152306;D5527;FT-0600848;A1-00610;J-516052

Chemical Property of 5-(1,1-Dimethylheptyl)resorcinol

Chemical Property:

• Appearance/Colour: off-white powder
• Vapor Pressure: 1.23E-05mmHg at 25°C
• Melting Point: 88-90°C
• Refractive Index: 1.519
• Boiling Point: 358.5 °C at 760 mmHg
• PKA: 9.51±0.10(Predicted)
• Flash Point: 162.4 °C
• PSA: 40.46000
• Density: 1.003 g/cm³
• LogP: 4.34580
• Storage Temp.: -20°C Freezer
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 5.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 236.177630004
• Heavy Atom Count: 17
• Complexity: 203

Purity/Quality:

99.9% ^*data from raw suppliers

5-(1,1-Dimethylheptyl)resorcinol ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCC(C)(C)C1=CC(=CC(=C1)O)O
• Uses: Nabilone intermediate.

Technology Process of 5-(1,1-Dimethylheptyl)resorcinol

There total 8 articles about 5-(1,1-Dimethylheptyl)resorcinol 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: 99.0%

1-(1',1'-dimethylheptyl)-3,5-dimethoxybenzene (60526-81-0) → 5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene (56469-10-4)

Guidance literature:

With trimethylsilyl iodide; In pyridine; chloroform; at 60 ℃; for 24h;

Reference yield:

1-(1,1-dimethyl-hept-2-enyl)-3,5-dimethoxy-benzene → 5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene (56469-10-4)

Guidance literature:

Multi-step reaction with 2 steps

1: Raney nickel / Hydrogenation

2: aqueous HBr; acetic acid

With hydrogen bromide; nickel; acetic acid;

DOI:10.1021/ja01182a067

Reference yield:

(+/-)-3-hydroxy-2-methyl-2-(3.5-dimethoxy-phenyl)-octane (775352-38-0) → 5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene (56469-10-4)

Guidance literature:

Multi-step reaction with 3 steps

1: diethyl ether; potassium; carbon disulfide / Erhitzen des Reaktionsprodukts unter vermindertem Druck

2: Raney nickel / Hydrogenation

3: aqueous HBr; acetic acid

With carbon disulfide; diethyl ether; hydrogen bromide; potassium; nickel; acetic acid;

DOI:10.1021/ja01182a067

upstream raw materials:

1-(1',1'-dimethylheptyl)-3,5-dimethoxybenzene

1-(3,5-dimethoxyphenyl)heptan-1-one

2'-(3,5-dimethoxyphenyl)-2'-methyloctanal

(+/-)-3-hydroxy-2-methyl-2-(3.5-dimethoxy-phenyl)-octane

Downstream raw materials:

5-(1,1-Dimethyl-heptyl)-2-((1R,6R)-6-isopropenyl-3-methyl-cyclohex-2-enyl)-benzene-1,3-diol

2-(2-cyclohexenyl)-5-(1,1-dimethylheptyl)-resorcinol

8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octanoic acid methyl ester

C₂₇H₄₆O₄

Refernces

• 1、 -. "METHODS AND COMPOSITIONS RELATING TO ULTRAPURE 5-(1,1-DIMETHYLHEPTYL)-RESORCINOL". Page/Page column 30; 34. . Retrieved 2019/05/10.
• 2、 Brizzi, Antonella,Aiello, Francesca,Marini, Pietro,Cascio, Maria Grazia,Corelli, Federico,Brizzi, Vittorio,De Petrocellis, Luciano,Ligresti, Alessia,Luongo, Livio,Lamponi, Stefania,Maione, Sabatino,Pertwee, Roger G.,Di Marzo, Vincenzo. "Structure-affinity relationships and pharmacological characterization of new alkyl-resorcinol cannabinoid receptor ligands: Identification of a dual cannabinoid receptor/TRPA1 channel agonist". . p. 4770 - 4783. Retrieved 2014/10/15.