Cholane

Base Information

• Chemical Name: Cholane
• CAS No.: 548-98-1
• Molecular Formula: C₂₄H₄₂
• Molecular Weight: 330.597
• DSSTox Substance ID: DTXSID00203291
• Wikipedia: Cholane
• Wikidata: Q2964394
• Metabolomics Workbench ID: 55124
• Mol file: 548-98-1.mol

Synonyms:cholane;548-98-1;Cholan;CHEBI:35519;DTXSID00203291;Q2964394;(8R-(8alpha,9beta,10alpha,13alpha,14beta,17alpha(R*))-Hexadecahydro-10,13-dimethyl-17-(1-methylbutyl)-1H-cyclopenta(a)phenanthrene;1H-Cyclopenta(a)phenanthrene, hexadecahydro-10,13-dimethyl-17-(1-methylbutyl)-, (8R-(8alpha,9beta,10alpha,13alpha,14beta,17alpha(R*)))-

Chemical Property of Cholane

Chemical Property:

• Vapor Pressure: 2.5E-06mmHg at 25°C
• Melting Point: 90°
• Refractive Index: 1.8430 (estimate)
• Boiling Point: 402.7°C at 760 mmHg
• Flash Point: 187.4°C
• PSA: 0.00000
• Density: 0.92g/cm³
• LogP: 7.47160
• XLogP3: 9.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 3
• Exact Mass: 330.328651340
• Heavy Atom Count: 24
• Complexity: 453

Purity/Quality:

CHOLANE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C
• Isomeric SMILES: CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCCC4)C)C

Technology Process of Cholane

There total 35 articles about Cholane 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:

methyl 5α-cholan-24-oate (1172-09-4) → 5α-Cholan (6929-17-5,548-98-1)

Guidance literature:

Multistep reaction; (i) LiAlH₄, (ii) TsCl, Py, (iii) LiAlH₄;

DOI:10.1021/ja00771a056

Reference yield:

12α-Trimethylammonium-5α-cholan → 5α-Cholan (6929-17-5,548-98-1)

Guidance literature:

Multistep reaction; (i) aq. NaOH, (heating), (ii) (hydrogenation);

Reference yield:

methyl 5β-cholan-24-oate (2204-14-0) → 5β-Cholan (80373-86-0,548-98-1)

Guidance literature:

With bis(cyclopentadienyl)titanium dichloride; sodium; In benzene;

DOI:10.1021/ja00823a065

upstream raw materials:

methyl 5α-cholan-24-oate

5β-cholan-24-yl chloride

24-(toluene-4-sulfonyloxy)-5β-cholane

methyl 5β-cholan-24-oate