3,5-Dimethylcyclohexanol

Base Information

• Chemical Name: 3,5-Dimethylcyclohexanol
• CAS No.: 5441-52-1
• Molecular Formula: C8H16 O
• Molecular Weight: 128.214
• Hs Code.: 2906190090
• European Community (EC) Number: 226-630-8
• NSC Number: 21130
• DSSTox Substance ID: DTXSID20871133
• Nikkaji Number: J100.641J
• Wikidata: Q27160848
• Mol file: 5441-52-1.mol

Synonyms:3,5-DIMETHYLCYCLOHEXANOL;5441-52-1;3,5-Dimethylcyclohexan-1-ol;767-13-5;Cyclohexanol, 3,5-dimethyl-;3.5-Dimethylcyclohexanol;EINECS 226-630-8;(1alpha,3alpha,5beta)-3,5-Dimethylcyclohexanol;(1alpha,3alpha,5alpha)-3,5-Dimethylcyclohexanol;767-14-6;NSC21130;MFCD00001447;(1s,3R,5S)-rel-3,5-dimethylcyclohexan-1-ol;(1beta,3alpha,5alpha)-3,5-Dimethylcyclohexanol;Cyclohexanol,5-dimethyl-;3,5-dimethyl cyclohexanol;3,5-dimethyl-cyclohexanol;3,5-Dimethylcyclohexanol,c&t;SCHEMBL961521;SCHEMBL18754186;CHEBI:88850;DTXSID20871133;BCP30899;AM9723;NSC 21130;NSC-21130;AKOS009156899;AB86515;Cyclohexanol, 3,5-dimethyl-, cis,cis-;BS-28603;CS-0188357;Cyclohexanol, 3,5-dimethyl-, trans, trans-;D0702;FT-0692013;EN300-72416;D89705;1-(1-Adamantyl)-N-(1-naphthylmethyl)ethanamine;Q27160848;5,5-Diethyl-6-methylsulfanyl-5H-pyrimidine-2,4-dione;Z1147526321;(1.alpha.,3.alpha.,5.alpha.)-3,5-Dimethyl-cyclohexanol;(1.alpha.,3.alpha.,5.beta.)-3,5-Dimethyl-cyclohexanol;(1.beta.,3.alpha.,5.alpha.)-3,5-Dimethyl-cyclohexanol;Cyclohexanol, 3,5-dimethyl-, (1.alpha.,3.alpha.,5.alpha.)-;Cyclohexanol, 3,5-dimethyl-, (1.alpha.,3.alpha.,5.beta.)-;5,5-Diethyl-3-methyl-6-methylimino-dihydro-pyrimidine-2,4-dione;4-(1,3-Benzodioxol-5-yl)-1-(3-chlorophenyl)-3-phenoxy-2-azetidinone;(6Z)-5,5-Diethyl-3-methyl-6-[(Z)-methylimino]dihydro-2,4(1H,3H)-pyrimidinedione;Hexahydro-M-5-Xylenol;4-(4-Hydroxy-phenyl)-1-(tetrahydro-furan-2-ylmethyl)-1,4-dihydro-pyridine-3,5-dicarboxylic acid dimethyl ester;Dimethyl 4-(4-hydroxyphenyl)-1-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3,5-pyridinedicarboxylate

Chemical Property of 3,5-Dimethylcyclohexanol

Chemical Property:

• Vapor Pressure: 4.46E-14mmHg at 25°C
• Melting Point: 11-12 °C(lit.)
• Refractive Index: n20/D 1.455(lit.)
• Boiling Point: 185-186 °C(lit.)
• PKA: 15.33±0.60(Predicted)
• Flash Point: 73.3°C
• PSA: 20.23000
• Density: 0.893g/cm³
• LogP: 1.80340
• Solubility.: almost transparency in Methanol
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 128.120115130
• Heavy Atom Count: 9
• Complexity: 80.6

Purity/Quality:

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

3,5-Dimethylcyclohexanol ^*data from reagent suppliers

Safty Information:

• Safety Statements: 23-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CC(CC(C1)O)C
• Uses: 3,5-Dimethylcyclohexanol may be used in the preparation of 1-chloro-3,5-dimethylcyclohexane.

Technology Process of 3,5-Dimethylcyclohexanol

There total 18 articles about 3,5-Dimethylcyclohexanol 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: 88.0%

3,5-Dimethylphenol (108-68-9,50356-23-5) → 3,5-dimethylcyclohexan-1-ol (5441-52-1)

Guidance literature:

With potassium hydroxide; Raney Ni-Al; water; at 90 ℃; for 18h;

DOI:10.3184/030823409X393637

Reference yield:

3,5-dimethylcyclohexanone (2320-30-1) → 3,5-dimethylcyclohexan-1-ol (5441-52-1)

Guidance literature:

With ethanol; sodium; of Knoevenagel as 'trans-form' designated substance;

Reference yield:

3,5-dimethyl-2-cyclohexen-1-one (1123-09-7) → 3,5-dimethyl-2-cyclohexen-1-ol (32149-48-7,83269-48-1,54497-32-4) + 3,5-dimethylcyclohexan-1-ol (5441-52-1)

Guidance literature:

With hydrogen; ethylmethylphenylphosphine; tert-butyl alcohol; (triphenylphosphine)copper(I) hydride hexamer; In benzene; at 20 ℃; for 20h; under 25857.4 Torr;

DOI:10.1016/S0040-4020(00)00133-2

upstream raw materials:

3,5-dimethyl-2-cyclohexen-1-one

3,5-dimethylcyclohexanone

3t,5t-dimethyl-cyclohex-r-ylamine

3c,5c-dimethyl-cyclohex-r-ylamine

Downstream raw materials:

1-methyl-trans-3-methylcyclohexanecarboxylic acid

3,5-dimethylcyclohexene

1-chloro-3,5-dimethyl-cyclohexane

3,5-dimethylcyclohexanone

Refernces

• 1、 Di Francesco, Davide,Subbotina, Elena,Rautiainen, Sari,Samec, Joseph S. M.. "Ductile Pd-Catalysed Hydrodearomatization of Phenol-Containing Bio-Oils Into Either Ketones or Alcohols using PMHS and H2O as Hydrogen Source". supporting information. p. 3924 - 3929. Retrieved 2018/09/14.
• 2、 Tan, Song-Liang,Liu, Guo-Bin,Gao, Xiang,Thiemann, Thies. "Raney Ni-Al alloy-mediated reduction of alkylated phenols in water". experimental part. p. 5 - 7. Retrieved 2009/09/06.