1,3,7-Trimethylnaphthalene

Base Information

• Chemical Name: 1,3,7-Trimethylnaphthalene
• CAS No.: 2131-38-6
• Molecular Formula: C13H14
• Molecular Weight: 170.254
• Hs Code.: 2902909090
• European Community (EC) Number: 218-354-1
• DSSTox Substance ID: DTXSID30175573
• Nikkaji Number: J272.615G
• Wikidata: Q83045932
• Mol file: 2131-38-6.mol

Synonyms:1,3,7-TRIMETHYLNAPHTHALENE;2131-38-6;Naphthalene, 1,3,7-trimethyl-;Naphthalene,1,3,7-trimethyl-;EINECS 218-354-1;1,3,7-Trimethyl naphthalene;Naphthalene, 1,3,7-trimethyl;DTXSID30175573;AKOS006278561;FT-0690856

Chemical Property of 1,3,7-Trimethylnaphthalene

Chemical Property:

• Vapor Pressure: 0.0059mmHg at 25°C
• Melting Point: 13°C
• Refractive Index: 1.594
• Boiling Point: 281.9 °C at 760 mmHg
• Flash Point: 124.1 °C
• PSA: 0.00000
• Density: 0.987 g/cm³
• LogP: 3.76500
• XLogP3: 4.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 170.109550447
• Heavy Atom Count: 13
• Complexity: 173

Purity/Quality:

99% ^*data from raw suppliers

1,3,7-TRIMETHYLNAPHTHALENE 98.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC2=C(C=C(C=C2C=C1)C)C
• Uses: 1,?3,?7-?Trimethylnaphthalene is a biodegradation product of alkylnaphthalene,.

Technology Process of 1,3,7-Trimethylnaphthalene

There total 9 articles about 1,3,7-Trimethylnaphthalene 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: 41.0%

4-tolyl iodide (624-31-7) + acetone (67-64-1) → 1,3,7-Trimethylnaphthalene (2131-38-6)

Guidance literature:

With silver trifluoromethanesulfonate; C₅₄H₅₈Cl₄N₄P₂Pd₂; In 1,4-dioxane; at 80 ℃; regioselective reaction;

DOI:10.1021/acscatal.1c02731

Reference yield:

→ 1,3,7-Trimethylnaphthalene (2131-38-6)

Guidance literature:

With selenium; at 300 - 330 ℃;

DOI:10.1002/hlca.19320150115

Reference yield:

1,3,7-trimethylnaphthalen-2-ol (858021-18-8) → 1,3,7-Trimethylnaphthalene (2131-38-6)

Guidance literature:

With zinc; Erhitzen im Wasserstoff-Strom;

upstream raw materials:

1,3,7-trimethylnaphthalen-2-ol

acetylacetaldehyde dimethyl acetal

3,7-dimethylnaphthol

3,7,3',7'-tetramethyl-1,1'-methanediyl-di-[2]naphthol

Refernces