Hexylbenzene

Base Information

• Chemical Name: Hexylbenzene
• CAS No.: 1077-16-3
• Deprecated CAS: 74296-34-7
• Molecular Formula: C12H18
• Molecular Weight: 162.275
• Hs Code.: 2902909090
• European Community (EC) Number: 214-070-7
• NSC Number: 86141
• UNII: 8E3D1A2BZP
• DSSTox Substance ID: DTXSID8061476
• Nikkaji Number: J45.916J
• Wikidata: Q24764675
• Mol file: 1077-16-3.mol

Synonyms:hexylbenzene;n-hexylbenzene

Chemical Property of Hexylbenzene

Chemical Property:

• Appearance/Colour: colourless liquid
• Vapor Pressure: 0.125mmHg at 25°C
• Melting Point: -61 °C(lit.)
• Refractive Index: n20/D 1.486(lit.)
• Boiling Point: 226.023 °C at 760 mmHg
• Flash Point: 83.491 °C
• PSA: 0.00000
• Density: 0.862 g/cm³
• LogP: 3.80940
• XLogP3: 5.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 5
• Exact Mass: 162.140850574
• Heavy Atom Count: 12
• Complexity: 90.2

Purity/Quality:

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

Safty Information:

• Pictogram(s): Xi,N
• Hazard Codes: Xi:Irritant;; <
• Statements: R36/37/38:; R50/53:
• Safety Statements: S26:; S36:; S60:; S61:

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Aromatic Solvents
• Canonical SMILES: CCCCCCC1=CC=CC=C1

Technology Process of Hexylbenzene

There total 158 articles about Hexylbenzene 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: 96.0%

caprophenone (942-92-7) → hexylbenzene (1077-16-3)

Guidance literature:

With ethoxyethoxyethanol; hydrazine hydrate; potassium hydroxide; at 220 ℃; under 10343.2 Torr; Sonication;

DOI:10.1039/c3gc41942h

Reference yield: 91.0%

(1-nitrohexyl)benzene (63819-76-1) → hexylbenzene (1077-16-3)

Guidance literature:

With hydrogen; palladium dihydroxide; In ethanol; at 70 ℃; under 750.075 Torr;

DOI:10.1002/anie.200604263

Reference yield: 12.0%

(hex-1-yn-1-yl)benzene (1129-65-3) → (Z)-hex-1-en-1-ylbenzene (15325-54-9) + hexylbenzene (1077-16-3)

Guidance literature:

With formic acid; triethylamine; palladium on activated charcoal; for 24h; Heating;

DOI:10.1021/jo01312a021

upstream raw materials:

1-butylene

ethylbenzene

1-Bromopentane

benzyl sodium

Downstream raw materials:

(E)-4-(4-hexylphenyl)-4-oxobut-2-enoic acid

4-(4-hexyl-phenyl)-4-oxo-butyric acid

1-(4-Hexyl-phenyl)-2-phenyl-ethane-1,2-dione

heptylbenzene

Refernces

• 1、 Smith et al.. "". . p. 663. Retrieved 1970.
• 2、 Stemple, Joseph Z.,Peters, Dennis G.. "Electrolytically Induced Allene-Alkyne Isomerization". . p. 5318 - 5323. Retrieved 1989.
• 3、 Chowdhury, Sarwat,Standaert, Robert F.. "Deoxygenation of Unhindered Alcohols via Reductive Dealkylation of Derived Phosphate Esters". . p. 9957 - 9963. Retrieved 2016.
• 4、 Morton,Brachman. "-". . p. 4363. Retrieved 1951.
• 5、 Walling,C.,Schmidt Pearson,M.. "-". . p. 2262 - 2266. Retrieved 1964.
• 6、 Jones, Sharon A.,Prementine, Glenn S.,Tirrell, David A.. "Model Copolymerization Reactions. Direct Observation of a"Penultimate Effect" in a Model Styrene-Acrylonitrile Copolymerization". . p. 5275 - 5276. Retrieved 1985.
• 7、 Miyarawa,Kameoka. "". . p. 1987,1988. Retrieved 1976.
• 8、 Erdik, Ender,Oezkan, Duygu. "Reactivity of mixed organozinc and mixed organocopper reagents. Part 4: A kinetic study of group transfer selectivity in C-C coupling of mixed diorganocuprates". . p. 1148 - 1154. Retrieved 2009.
• 9、 McDonald, Chriss E.,Ramsey, Jeremy R.,Sampsell, David G.,Anderson, Laura A.,Krebs, Jordan E.,Smith, Samantha N.. "Dipyrrolidinomethylaminophosphoric acid triamide (DPMPA) as an activator for the samarium diiodide-mediated reduction of alkyl and aryl halides". . p. 2947 - 2953. Retrieved 2013.
• 10、 Kawamoto, Takuji,Oritani, Kyohei,Kawabata, Atsushi,Morioka, Tsubasa,Matsubara, Hiroshi,Kamimura, Akio. "Hydrodecyanation of Secondary Alkyl Nitriles and Malononitriles to Alkanes using DiMeImd-BH3". . p. 6137 - 6142. Retrieved 2020.