1,4,5-Trimethylnaphthalene

Base Information

• Chemical Name: 1,4,5-Trimethylnaphthalene
• CAS No.: 2131-41-1
• Molecular Formula: C13H14
• Molecular Weight: 170.254
• Hs Code.: 2902909090
• European Community (EC) Number: 218-356-2
• UNII: E310186658
• DSSTox Substance ID: DTXSID50175575
• Nikkaji Number: J298.718J
• Wikidata: Q27162105
• ChEMBL ID: CHEMBL1797282
• Mol file: 2131-41-1.mol

Synonyms:1,4,5-TRIMETHYLNAPHTHALENE;2131-41-1;Naphthalene, 1,4,5-trimethyl-;1,4,5-Trimethyl-naphtalene;CHEBI:89921;E310186658;EINECS 218-356-2;1,4,5-Trimethyl naphthalene;CHEMBL1797282;DTXSID50175575;CAA13141;MFCD00216209;UNII-E310186658;CS-0336455;FT-0634053;T1711;D92509;Q27162105

Chemical Property of 1,4,5-Trimethylnaphthalene

Chemical Property:

• Melting Point: 60 °C
• Refractive Index: 1.6070 (estimate)
• Boiling Point: 290.3 °C at 760 mmHg
• Flash Point: 130.5 °C
• PSA: 0.00000
• Density: 0.987 g/cm³
• LogP: 3.76500
• Water Solubility.: 2.1mg/L(25 oC)
• XLogP3: 4.9
• 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:

98%,99%, ^*data from raw suppliers

1,4,5-Trimethylnaphthalene >96.0%(GC) ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C2C(=CC=C(C2=CC=C1)C)C

Technology Process of 1,4,5-Trimethylnaphthalene

There total 25 articles about 1,4,5-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: 85.0%

(4,5-Dimethyl-naphthalen-1-ylmethyl)-triphenyl-phosphonium; chloride (97585-92-7) → 1,4,5-trimethylnaphthalene (2131-41-1) + Triphenylphosphine oxide (791-28-6)

Guidance literature:

With sodium hydroxide; In ethanol; water; Heating;

Reference yield:

3-benzyl-5-methyldihydrofuran-2(3H)-one → 2-Isopropylnaphthalene (2027-17-0) + 1-ethyl-2,3-dihydro-1H-indene (4830-99-3,137823-77-9,137823-78-0) + 2.6-dimethylnaphthalene (581-42-0) + INDANE (496-11-7) + 1-methyl-1,2,3,4-tetrahydronaphthalene (1559-81-5) + 1-pentenylbenzene (826-18-6) + 1-phenylpenta-1,3-diene (1608-27-1) + 1,4-dimethylnaphthalene (571-58-4) + 1,6,7-trimethylnaphthalene (2245-38-7) + 1,4,6-trimethylnaphthalene (2131-42-2) + 1,4,5-trimethylnaphthalene (2131-41-1) + 2-methyltetralin (3877-19-8) + 6-methyl-1,2,3,4-tetrahydronaphthalene (1680-51-9) + C13H18 + 1-Methylnaphthalene (90-12-0,34475-76-8) + 2-Methylnaphthalene (91-57-6,34468-07-0)

Guidance literature:

at 349.84 ℃; under 750.075 Torr;

DOI:10.1039/d1gc02119b

Reference yield:

scrap tire → dibenzofuran (132-64-9,214827-48-2) + 9H-fluorene (86-73-7) + phenalene (203-80-5) + 1,4,5-trimethylnaphthalene (2131-41-1)

Guidance literature:

With air; at 650 - 850 ℃; Further byproducts given. Title compound not separated from byproducts; Formation of xenobiotics;

DOI:10.1021/es990883y

upstream raw materials:

4,5,8-Trimethyl-1,2,3,4-tetrahydro-[1]naphthol

(+/-)-5-Hydroxy-1.4.5-trimethyl-5.6.7.8-tetrahydro-naphthalin

1-chloromethyl-4,5-dimethyl-naphthalene

1,5,8-trimethyl-1,2-dihydronaphthalene

Downstream raw materials:

1,5,8-trimethyl-1,2-dihydronaphthalene

1,3,5-Trimethylnaphthalene

Refernces

• 1、 Berliner,E. et al.. "-". . p. 1160 - 1164. Retrieved 1968.
• 2、 -. "CATALYTIC CONVERSION OF ALCOHOLS HAVING AT LEAST THREE CARBON ATOMS TO HYDROCARBON BLENDSTOCK". Paragraph 0062; 0063. . Retrieved 2015/01/16.