Celestolide

Base Information

• Chemical Name: Celestolide
• CAS No.: 13171-00-1
• Deprecated CAS: 88401-65-4
• Molecular Formula: C17H24O
• Molecular Weight: 244.377
• Hs Code.: 29335995
• European Community (EC) Number: 236-114-4
• UNII: E1HM68Q21P
• DSSTox Substance ID: DTXSID9044536
• Nikkaji Number: J13.559C
• Wikidata: Q27276748
• Metabolomics Workbench ID: 45167
• ChEMBL ID: CHEMBL3188960
• Mol file: 13171-00-1.mol

Synonyms:acetyl tert-butyl dimethylindan;Celestolide

Chemical Property of Celestolide

Chemical Property:

• Appearance/Colour: White solid
• Vapor Pressure: 0.05Pa at 24℃
• Melting Point: 68-70 °C
• Refractive Index: NFPA RATINGS
• Boiling Point: 309.1 °C at 760 mmHg
• Flash Point: 125.5 °C
• PSA: 17.07000
• Density: 0.957 g/cm³
• LogP: 4.41050
• Storage Temp.: Refrigerator
• Water Solubility.: 3.29mg/L at 24℃
• XLogP3: 5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 244.182715385
• Heavy Atom Count: 18
• Complexity: 334

Purity/Quality:

99% ^*data from raw suppliers

Celestolide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C
• Description: A crystalline compound with a musky, sweet, animal odor.
• Uses: Used for fragrance compositions and perfumes with long-lasting fragrance

Technology Process of Celestolide

There total 18 articles about Celestolide 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: 62.0%

6-tert-butyl-1,1-dimethylindane (3605-31-0) + acetyl chloride (75-36-5) → Celestolide (13171-00-1)

Guidance literature:

With aluminium trichloride; In dichloromethane;

DOI:10.1016/j.bmcl.2005.12.003

Reference yield: 50.4%

6-tert-butyl-1,1-dimethylindane (3605-31-0) + acetyl chloride (75-36-5) → 6-acetyl-1,1-dimethyl-4-tertbutylindane (102296-26-4) + Celestolide (13171-00-1) + 1-(3,3-dimethylindan-5-yl)ethanone (102296-45-7) + 1-(1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)ethan-1-one (102296-44-6)

Guidance literature:

With aluminium trichloride; In various solvent(s); at 0 - 5 ℃; for 1h; Further byproducts given;

Reference yield:

tert-butylbenzene (253185-03-4,253185-04-5) → Celestolide (13171-00-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 50 percent / AlCl₃ / nitromethane

2: 62 percent / AlCl₃ / CH₂Cl₂

With aluminium trichloride; In nitromethane; dichloromethane; 2: Friedel-Crafts reaction;

DOI:10.1016/j.bmcl.2005.12.003

upstream raw materials:

6-tert-butyl-1,1-dimethylindane

acetyl chloride

5-(tert-butyl)-1,1-dimethyl-2,3-dihydro-1H-indene

aluminium trichloride

Downstream raw materials:

6-tert-butyl-1,1-dimethylindane

3-(1-carboxy-1-methyl-ethyl)-phthalic acid

Refernces

• 1、 -. "Ketone precursors for organoleptic compounds". . . Retrieved 2008/06/13.
• 2、 -. "Process for the production of compounds useful in perfumery". . . Retrieved 2008/06/13.