Tonalid

Base Information

• Chemical Name: Tonalid
• CAS No.: 21145-77-7
• Deprecated CAS: 131433-13-1,1506-02-1
• Molecular Formula: C₁₈H₂₆O
• Molecular Weight: 258.404
• European Community (EC) Number: 216-133-4,244-240-6
• NSC Number: 19550
• UNII: 360Q8Z01IP
• DSSTox Substance ID: DTXSID7041544
• Nikkaji Number: J16.863G
• Wikidata: Q2409972
• RXCUI: 2289007
• Metabolomics Workbench ID: 130626
• ChEMBL ID: CHEMBL3184267
• Mol file: 21145-77-7.mol

Synonyms:7-acetyl-1,1,3,4,4,6-hexamethyl-1,2,3,4-tetrahydronaphthalene;acetyl methyl tetramethyl tetralin;AHTN musk fragrance;fixolide;Tonalid;Tonalide

Chemical Property of Tonalid

Chemical Property:

• Appearance/Colour: Off-white powder
• Vapor Pressure: 2.86E-05mmHg at 25°C
• Melting Point: 55 °C
• Refractive Index: 1.49
• Boiling Point: 356.8 °C at 760 mmHg
• Flash Point: 149.9 °C
• PSA: 17.07000
• Density: 0.919 g/cm³
• LogP: 4.79260
• Storage Temp.: Refrigerator
• Water Solubility.: 2.5 mg l-1 (e)
• XLogP3: 5.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 258.198365449
• Heavy Atom Count: 19
• Complexity: 366

Purity/Quality:

99% ^*data from raw suppliers

Tonalide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Aromatic Ketones
• Canonical SMILES: CC1CC(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)(C)C
• Uses: Tonalide is used for non-alcoholic perfumes.

Technology Process of Tonalid

There total 6 articles about Tonalid 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: 97.3%

1,1,2,4,4,7-hexamethyl-1,2,3,4-tetrahydro-naphthalene (2084-69-7) + acetyl chloride (75-36-5) → Tonalid (1506-02-1,21145-77-7,85549-79-7,85611-82-1,131433-13-1,1222-05-5)

Guidance literature:

With aluminum (III) chloride; In 1,2-dichloro-ethane; at -5 ℃; for 0.116667h; under 750.075 Torr; Temperature;

Reference yield:

acetyl chloride (75-36-5) → Tonalid (1506-02-1,21145-77-7,85549-79-7,85611-82-1,131433-13-1,1222-05-5)

Guidance literature:

With aluminium trichloride; nitrobenzene;

Reference yield:

2,3-Dimethyl-2-butene (563-79-1) → Tonalid (1506-02-1,21145-77-7,85549-79-7,85611-82-1,131433-13-1,1222-05-5)

Guidance literature:

Multi-step reaction with 2 steps

1: concentrated aqueous H₂SO₄; acetic acid

2: AlCl₃

With aluminium trichloride; sulfuric acid; acetic acid;

DOI:10.1021/jo01044a022

upstream raw materials:

1,1,2,4,4,7-hexamethyl-1,2,3,4-tetrahydro-naphthalene

acetyl chloride

2,3-Dimethyl-2-butene

1-methyl-4-isopropenylbenzene

Refernces

• 1、 -. "PERFUME COMPOSITIONS". . . Retrieved 2011/08/06.