3,3,6-Trimethylindan-5-ol

Base Information

• Chemical Name: 3,3,6-Trimethylindan-5-ol
• CAS No.: 65021-23-0
• Molecular Formula: C12H16 O
• Molecular Weight: 176.258
• Hs Code.: 2906299090
• European Community (EC) Number: 265-310-2
• DSSTox Substance ID: DTXSID80983569
• Nikkaji Number: J286.626I
• Wikidata: Q82970485
• Mol file: 65021-23-0.mol

Synonyms:3,3,6-Trimethylindan-5-ol;65021-23-0;EINECS 265-310-2;3,3,6-trimethyl-2,3-dihydro-1H-inden-5-ol;3,3,6-trimethyl-1,2-dihydroinden-5-ol;3,3,6-trimethyl-5-hydroxy-indane;3,3,6-Trimethyl-5-indanol;SCHEMBL4226427;DTXSID80983569;WAOVQCLZCDCKAM-UHFFFAOYSA-N;2,3-Dihydro-3,3,6-trimethyl-1H-inden-5-ol

Chemical Property of 3,3,6-Trimethylindan-5-ol

Chemical Property:

• Vapor Pressure: 0.00354mmHg at 25°C
• Boiling Point: 272.9°C at 760 mmHg
• Flash Point: 122.7°C
• PSA: 20.23000
• Density: 1.026g/cm³
• LogP: 2.92440
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 176.120115130
• Heavy Atom Count: 13
• Complexity: 197

Purity/Quality:

99% ^*data from raw suppliers

3,3,6-trimethyl-2,3-dihydro-1H-inden-5-ol 97.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC2=C(C=C1O)C(CC2)(C)C

Technology Process of 3,3,6-Trimethylindan-5-ol

There total 7 articles about 3,3,6-Trimethylindan-5-ol 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: 93.0%

5-hydroxy-3,3,6-trimethyl-indan-1-one (478010-70-7) → 3,3,6-trimethyl-5-hydroxy-indane (65021-23-0)

Guidance literature:

With sulfuric acid; hydrogen; palladium on activated charcoal; In methanol; under 2068.59 Torr;

DOI:10.1021/jm060012g

Reference yield: 64.0%

5-hydroxy-3,3,6-trimethyl-indan-1-one (478010-70-7) → N'-(4-amino-6-cyclopropyl-1,3,5-triazin-2-yl)-5-[(3,3,6-trimethyl-2,3-dihydro-1H-inden-5-yl)oxy]-2-furohydrazide (637013-01-5) + 3,3,6-trimethyl-5-hydroxy-indane (65021-23-0)

Guidance literature:

With sulfuric acid; palladium; In methanol; diethyl ether; hexane; ethyl acetate;

Reference yield:

3-Methylbutenoic acid (541-47-9) → 3,3,6-trimethyl-5-hydroxy-indane (65021-23-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 9 percent / polyphosphoric acid / 105 °C

2: 93 percent / H₂SO₄; H₂ / Pd/C / methanol / 2068.59 Torr

With PPA; sulfuric acid; hydrogen; palladium on activated charcoal; In methanol; 1: Friedel-Crafts acylation;

DOI:10.1021/jm060012g

upstream raw materials:

5-hydroxy-3,3,6-trimethyl-indan-1-one

3-Methylbutenoic acid

ortho-cresol

10H-phenothiazine

Refernces

• 1、 Li, Haitao,Anderes, Kenna L.,Kraynov, Eugenia A.,Luthin, David R.,Do, Quyen-Quyen,Hong, Yufeng,Tompkins, Eileen,Sun, Eric T.,Rajapakse, Ranjan,Pathak, Ved P.,Christie, Lance C.,Vazir, Haresh,Castillo, Rosemary,Gregory, Margaret L.,Castro, Mary,Nared-Hood, Karen,Paderes, Genevive,Anderson, Mark B.. "Discovery of a novel, orally active, small molecule gonadotropin-releasing hormone (GnRH) receptor antagonist". . p. 3362 - 3367. Retrieved 2007/10/03.
• 2、 -. "NON-PEPTIDE GNRH AGENTS, PHARMACEUTICAL COMPOSITIONS AND METHODS FOR THEIR USE". Page 43. . Retrieved 2010/02/06.