n-HEXANE

Base Information

• Chemical Name: n-HEXANE
• CAS No.: 110-54-3
• Deprecated CAS: 8031-34-3
• Molecular Formula: C6H14
• Molecular Weight: 86.1772
• Hs Code.: H14 MOL WT. 86.18
• European Community (EC) Number: 203-777-6
• ICSC Number: 0279
• NSC Number: 68472
• UN Number: 1208
• UNII: 2DDG612ED8,2CE3AJR3M4
• DSSTox Substance ID: DTXSID0021917
• Nikkaji Number: J1.977A
• Wikipedia: Hexane
• Wikidata: Q150440,Q83050167,Q83051909
• NCI Thesaurus Code: C77545
• Metabolomics Workbench ID: 4712
• ChEMBL ID: CHEMBL15939
• Mol file: 110-54-3.mol

Synonyms:Hexane;Hexanes;Isohexane;Isohexanes

Chemical Property of n-HEXANE

Chemical Property:

• Appearance/Colour: Colorless liquid with a gasoline-like odor
• Vapor Pressure: 40 mm Hg ( 20 °C)
• Melting Point: - 95 °C
• Refractive Index: n20/D 1.388
• Boiling Point: 68.536 °C at 760 mmHg
• PKA: >14 (Schwarzenbach et al., 1993)
• Flash Point: -22oC
• PSA: 0.00000
• Density: 0.659 g/cm³
• LogP: 2.58660
• Storage Temp.: Store at RT.
• Solubility.: Very soluble in ethanol, ethyl ether and chloroform.
• Water Solubility.: insoluble
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 3
• Exact Mass: 86.109550447
• Heavy Atom Count: 6
• Complexity: 12
• Transport DOT Label: Flammable Liquid

Purity/Quality:

40%,60%,70%,80%,95%, 99% ^*data from raw suppliers

n-Hexane ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F,Xn,N
• Hazard Codes: F,Xn,N
• Statements: 11-38-50/53-65-67-62-51/53-48/20-36/37/38
• Safety Statements: 9-16-29-33-60-61-62-36/37-45-36/37/39-53-26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Aliphatics, Saturated (
• Canonical SMILES: CCCCCC
• Inhalation Risk: A harmful contamination of the air can be reached rather quickly on evaporation of this substance at 20 °C.
• Effects of Short Term Exposure: The substance is irritating to the skin. If this liquid is swallowed, aspiration into the lungs may result in chemical pneumonitis. Exposure at high levels could cause lowering of consciousness.
• Effects of Long Term Exposure: Repeated or prolonged contact with skin may cause dermatitis. The substance may have effects on the central nervous system and peripheral nervous system. This may result in polyneuropathy. Animal tests show that this substance possibly causes toxic effects upon human reproduction.
• Physical properties: Clear, colorless, very flammable liquid with a faint, gasoline-like odor. An odor threshold concentration of 1.5 ppmv was reported by Nagata and Takeuchi (1990).
• Uses: Determining refractive index of minerals; filling for thermometers instead of mercury, usually with a blue or red dye; extraction solvent for oilseed processing. Suitable for HPLC, spectrophotometry, environmental testing n-Hexane is a chief constituent of petroleumether, gasoline, and rubber solvent. It is usedas a solvent for adhesives, vegetable oils,and in organic analysis, and for denaturingalcohol.

Technology Process of n-HEXANE

There total 778 articles about n-HEXANE 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:

cyclohexanone (108-94-1,11119-77-0,9003-41-2,9075-99-4) → dibenzofuran (132-64-9,214827-48-2) + cyclohexenone (930-68-7) + 2-Methylcyclopentanone (1120-72-5) + diphenylether (101-84-8) + tert-butylbenzene (253185-03-4,253185-04-5) + biphenyl (92-52-4,1594-86-1) + propane (74-98-6) + hexane (110-54-3) + n-hexan-2-one (591-78-6) + 2-methyl-2-cyclopenten-1-one (1120-73-6) + cyclohexane (110-82-7,25012-93-5) + n-pentylcyclohexane (4292-92-6) + ethylbenzene (100-41-4,27536-89-6) + 1-butylbenzene (104-51-8) + pentylbenzene (538-68-1) + cyclopentylbenzene (700-88-9) + 4-Phenylphenol (92-69-3) + dicyclohexyl ether (4645-15-2) + 2-phenylpentane (2719-52-0) + 1-pentenylbenzene (826-18-6) + 2-butylcyclohexanone (1126-18-7) + cyclohexylphenyl ether (2206-38-4) + 2-cyclohexylphenol (119-42-6) + 3-methyl-phenol (108-39-4) + ortho-cresol (95-48-7,77504-84-8) + 2-Phenylphenol (90-43-7,287950-96-3) + toluene (108-88-3,15644-74-3,16713-13-6) + cyclohexene (110-83-8) + cyclohexanol (108-93-0) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1) + phenol (108-95-2,27073-41-2)

Guidance literature:

With hydrogen; 1 wtpercent K/1 wtpercent Pt/SiO₂; at 425 ℃; under 5931.67 Torr;

Reference yield:

cyclohexanone (108-94-1,11119-77-0,9003-41-2,9075-99-4) → dibenzofuran (132-64-9,214827-48-2) + cyclohexenone (930-68-7) + 2-Methylcyclopentanone (1120-72-5) + diphenylether (101-84-8) + tert-butylbenzene (253185-03-4,253185-04-5) + biphenyl (92-52-4,1594-86-1) + propane (74-98-6) + hexane (110-54-3) + cyclohexane (110-82-7,25012-93-5) + ethylbenzene (100-41-4,27536-89-6) + pentylbenzene (538-68-1) + cyclopentylbenzene (700-88-9) + 4-Phenylphenol (92-69-3) + dicyclohexyl ether (4645-15-2) + cyclohexylphenyl ether (2206-38-4) + 2-cyclohexylphenol (119-42-6) + ortho-cresol (95-48-7,77504-84-8) + 2-Phenylphenol (90-43-7,287950-96-3) + toluene (108-88-3,15644-74-3,16713-13-6) + cyclohexene (110-83-8) + cyclohexanol (108-93-0) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1) + phenol (108-95-2,27073-41-2)

Guidance literature:

With hydrogen; 1 wtpercent K/1 wtpercent Pt/SiO₂; at 425 ℃; under 5931.67 Torr;

Reference yield:

lignin acetosolv type → hexane (110-54-3) + n-heptane (142-82-5) + Cyclopentane (287-92-3) + methyl-cyclopentane (96-37-7) + cyclohexane (110-82-7,25012-93-5) + ethyl-cyclohexane (1678-91-7) + propylcyclohexane (1678-92-8) + ethylbenzene (100-41-4,27536-89-6) + phenylpropane (103-65-1) + methyl cyclohexane (82166-21-0) + toluene (108-88-3,15644-74-3,16713-13-6) + pentane (109-66-0,8031-35-4,9078-70-0) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1)

Guidance literature:

lignin acetosolv type; With 5% palladium on Al₂O₃; hydrogen; In water; at 25 - 310 ℃; for 1h; under 37503.8 Torr; Autoclave;

With hydrogen; In decalin; at 25 - 385 ℃; for 6h; under 37503.8 Torr; Autoclave;

upstream raw materials:

n-butyl magnesium bromide

diethyl sulfate

diethyl ether

n-butyllithium

Downstream raw materials:

3-phenylthiopropanol

3α,6α-diacetoxy-24,24-diphenyl-5β-choladiene-(20(22)ξ,23)

ethene

2,3-diphenyl-2,3-butanediol

Refernces

• 1、 Büchele, Simon,Chen, Zupeng,Fako, Edvin,Hauert, Roland,Krumeich, Frank,López, Núria,Mitchell, Sharon,Pérez-Ramírez, Javier,Safonova, Olga V.. "Carrier-Induced Modification of Palladium Nanoparticles on Porous Boron Nitride for Alkyne Semi-Hydrogenation". . p. 19639 - 19644. Retrieved 2020.
• 2、 Ryymin, Eeva-Maija,Honkela, Maija L.,Viljava, Tuula-Riitta,Krause, A.Outi I.. "Competitive reactions and mechanisms in the simultaneous HDO of phenol and methyl heptanoate over sulphided NiMo/γ-Al2O3". . p. 114 - 121. Retrieved 2010.
• 3、 Mauret, P.,Alphonse, P.. "Preparation and Catalytic Properties of Finely Divided Nickel Obtained by Reduction of Nickel Halide in Tetrahydrofuran or Ethanol". . p. 3322 - 3323. Retrieved 1982.
• 4、 Ramesh, Arumugam,Tamizhdurai, Perumal,Suthagar, Krishnan,Sureshkumar, Kandhasamy,Theres, Gubert Sonia,Shanthi, Kannan. "Intrinsic role of pH in altering catalyst properties of NiMoP over alumino-silicate for the vapour phase hydrodeoxygenation of methyl heptanoate". . p. 3545 - 3555. Retrieved 2019.
• 5、 Qian, Changtao,Ge, Yuanwen,Deng, Daoli,Gu, Yongjie,Zhang, Caihua. "Studies on organolanthanide complexes. XVIII. The reduction and isomerization of olefins with tricyclopentadienyllanthanides/sodium hydride". . p. 175 - 184. Retrieved 1988.
• 6、 Tan, Minghui,Wang, Ding,Ai, Peipei,Liu, Guoguo,Wu, Mingbo,Zheng, Jingtang,Yang, Guohui,Yoneyama, Yoshiharu,Tsubaki, Noritatsu. "Enhancing catalytic performance of activated carbon supported Rh catalyst on heterogeneous hydroformylation of 1-hexene via introducing surface oxygen-containing groups". . p. 53 - 59. Retrieved 2016.
• 7、 Tsodikov,Chudakova,Chistyakov,Maksimov. "Catalytic conversion of cellulose into hydrocarbon fuel components". . p. 367 - 373. Retrieved 2013.
• 8、 Kontkanen, Maija-Liisa,Haukka, Matti. "Microencapsulated ruthenium catalyst for the hydroformylation of 1-hexene". . p. 25 - 29. Retrieved 2012.
• 9、 Ulan, Judith G.,Kuo, Emilio,Maier, Wilhelm F.,Rai, Raghaw S.,Thomas, Gareth. "Effect of Lead Acetate in the Preparation of the Lindlar Catalyst". . p. 3126 - 3132. Retrieved 1987.
• 10、 Lee, Adam F.,Baddeley, Christopher J.,Hardacre, Christopher,Mark Ormerod, R.,Lambert, Richard M.,et al. "Structural and Catalytic Properties of Novel Au/Pd Bimetallic Colloid Particles: EXAFS, XRD, and Acetylene Coupling". . p. 6096 - 6102. Retrieved 1995.