Benzoic acid, 4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)ethenyl)-, (E)-

Base Information

• Chemical Name: Benzoic acid, 4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)ethenyl)-, (E)-
• CAS No.: 119454-82-9
• Molecular Formula: C23H26 O2
• Molecular Weight: 334.458
• Nikkaji Number: J659.206F
• Pharos Ligand ID: 8W1RL6XV857M
• ChEMBL ID: CHEMBL12585
• Mol file: 119454-82-9.mol

Synonyms:AGN 191662;CHEMBL12585;ANG 191662;Benzoic acid, 4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)ethenyl)-, (E)-;119454-82-9;SCHEMBL1615597;KXJOGQVGIGUXDY-AATRIKPKSA-N;ST-80;BDBM50282692;4-((E)-2-(1,2,3,4-Tetrahydro-1,1,4,4-tetramethylnaphthalen-6-yl)vinyl)benzoic acid;4-[(E)-2-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-vinyl]-benzoic acid;4-[2-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-vinyl]-benzoic acid

Chemical Property of Benzoic acid, 4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)ethenyl)-, (E)-

Chemical Property:

• Vapor Pressure: 1.6E-10mmHg at 25°C
• Melting Point: 272-275 °C
• Boiling Point: 492.6°Cat760mmHg
• PKA: 4.27±0.10(Predicted)
• Flash Point: 229°C
• PSA: 37.30000
• Density: 1.082g/cm³
• LogP: 5.90420
• XLogP3: 6.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 334.193280068
• Heavy Atom Count: 25
• Complexity: 508

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(CCC(C2=C1C=CC(=C2)C=CC3=CC=C(C=C3)C(=O)O)(C)C)C
• Isomeric SMILES: CC1(CCC(C2=C1C=CC(=C2)/C=C/C3=CC=C(C=C3)C(=O)O)(C)C)C

Technology Process of Benzoic acid, 4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)ethenyl)-, (E)-

There total 5 articles about Benzoic acid, 4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)ethenyl)-, (E)- 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: 98.0%

ethyl (E)-4-<2-(5',6',7',8'-tetrahydro-5',5',8',8'-tetramethylnaphthalen-2'-yl)ethen-1-yl>benzoate → St 80 (119454-82-9)

Guidance literature:

With lithium hydroxide; In tetrahydrofuran; water; for 17h; Heating;

DOI:10.1055/s-1995-3905

Reference yield: 90.0%

Methyl (E)-4-<2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)ethenyl>benzoate (102121-54-0) → St 80 (119454-82-9)

Guidance literature:

Methyl (E)-4-<2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)ethenyl>benzoate; With methanol; water; potassium hydroxide; at 70 ℃; for 6h;

With hydrogenchloride; In water; pH=1;

Reference yield:

1,1,4,4,6-pentamethyl-1,2,3,4-tetrahydronaphthalene (6683-48-3) → St 80 (119454-82-9)

Guidance literature:

Multi-step reaction with 4 steps

1: N-bromosuccinimide, azobisisobutyronitrile / CHCl₃

2: benzene / 5 h / Heating

3: NaOMe / methanol

4: 2 N NaOH / ethanol / 2 h / 70 °C

With sodium hydroxide; N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile); sodium methylate; In methanol; ethanol; chloroform; benzene;

DOI:10.1021/jm00125a027

upstream raw materials:

Methyl (E)-4-<2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)ethenyl>benzoate

1,1,4,4,6-pentamethyl-1,2,3,4-tetrahydronaphthalene

(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-bromomethane

(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)methyl-triphenyl-phosphonium bromide