Hexane CAS 110-54-3
Introduction：Basic information about Hexane CAS 110-54-3, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
Hexane Basic information
| Product Name: | Hexane |
| Synonyms: | OXFORD;SALT SOLUTION ACC. BS2011 PART 2.1KB (AR;Hexane for HPLC, >=97.0% (GC);n-Hexane, HPLC, 95.0% min.;n-Hexane, Environmental;n-Hexane4x1L;n-Hexane, Spectrophotometric;X-GAL - IPTG READY SOL. |
| CAS: | 110-54-3 |
| MF: | C6H14 |
| MW: | 86.18 |
| EINECS: | 203-777-6 |
| Product Categories: | Residue Analysis (Japan only);Solvents by Special Grades (Japan Customers Only);ACS and Reagent Grade Solvents;ACS Grade;ACS Grade Solvents;Analytical Reagents for General Use;E-L;Multi-Compendial;Puriss p.a.;Puriss p.a. ACS;Sure/Seal Bottles;Carbon Steel Cans with NPT Threads;Reagent;Reagent Grade Solvents;Adulterants;Beverages;Di;Essential Oils;FAMEs;Fats (fatty acids;glycerides);Honey;Melamine;Sterols;Purge &Purge and Trap Solvents;Solvents for GC applications;Trap Solvents;CHROMASOLV Plus;HPLC Plus Grade Solvents (CHROMASOLV);fine chemicals;solvent, chemical reagent, coating thinner;fine chemical;n-Paraffins (GC Standard);Standard Materials for GC;HPLC Solvents;Anhydrous Solvents;Synthetic Organic Chemistry;Analytical Chemistry;Solvents for HPLC & Spectrophotometry;Solvents for Spectrophotometry;Benzene;Beverage Analysis;BFDGE;Bisphenol A (BPA);Edible Oils;Fats (fatty acids and triglycerides);Food &Fragrances;Furans;Nitrosamines;Hexane;Solvent by Type;Solvents;NOWPak Products;Amber Glass Bottles;Analytical Reagents;Analytical/Chromatography;CHROMASOLV for HPLC;Chromatography Reagents &HPLC &HPLC Grade Solvents (CHROMASOLV);HPLC/UHPLC Solvents (CHROMASOLV);Products;Returnable Containers;Semi-Bulk Solvents;Solvent Bottles;Solvent by Application;Solvent Packaging Options;UHPLC Solvents (CHROMASOLV);NMR;Spectrophotometric Solvents;Spectroscopy Solvents (IR;UV/Vis);and Triglycerides;Derivatization of Fatty Acids to FAMEs;Dioxins/Furans/PCBs;Disinfection Product Residues and Solvents;Edible Oils (FAME Profile);FAMEs by Boiling Point Elution;FAMEs by Degree of Unsaturation;Flavors &Fractionation of FAMEs Using Silver-Ion SPE;Free Fatty Acids;GC Solvents;Mono;3-MCPD;Acrylamide;Allergens;and NOGE;and Sterols;Applications;BADGE;110-54-3;K00001;top;A |
| Mol File: | 110-54-3.mol |
Hexane Chemical Properties
| Melting point | -95 °C |
| Boiling point | 68.95 °C(lit.) |
| density | 0.659 g/mL at 25 °C(lit.) |
| vapor density | 3.5 (vs air) |
| vapor pressure | 40 mm Hg ( 20 °C) |
| refractive index | n |
| Fp | 30 °F |
| storage temp. | Store at +5°C to +30°C. |
| solubility | Very soluble in ethanol, ethyl ether and chloroform. |
| form | Liquid |
| pka | >14 (Schwarzenbach et al., 1993) |
| Specific Gravity | 0.660 (20/4℃) |
| color | Colorless |
| Odor | Mild gasoline-like odor detectable at 65 to 248 ppm |
| PH | 7 |
| Relative polarity | 0.009 |
| Odor Threshold | 1.5ppm |
| explosive limit | 1.0-8.1%(V) |
| Water Solubility | insoluble |
| λmax | λ: 200 nm Amax: ≤0.70 λ: 225 nm Amax: ≤0.10 λ: 250 nm Amax: ≤0.01 |
| Merck | 14,4694 |
| BRN | 1730733 |
| Henry's Law Constant | 0.238, 0.413, 0.883, 0.768, and 1.56 at 10, 15, 20, 25, and 30 °C, respectively (EPICS, Ashworthet al., 1988) |
| Exposure limits | TLV-TWA 50 ppm (～175 mg/m3) (ACGIH),500 ppm (～1750 mg/m3) (OSHA); IDLH5000 ppm (NIOSH). |
| Dielectric constant | 2.0（-90℃） |
| Stability: | Stable. Incompatible with oxidizing agents, chlorine, fluorine, magnesium perchlorate. Highly flammable. Readily forms explosive mixtures with air. Note low flash point. |
| Cosmetics Ingredients Functions | SOLVENT VISCOSITY CONTROLLING |
| InChI | 1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3 |
| InChIKey | VLKZOEOYAKHREP-UHFFFAOYSA-N |
| SMILES | CCCCCC |
| LogP | 4 at 20℃ and pH7 |
| Surface tension | 18.52mN/m at 293.15K |
| CAS DataBase Reference | 110-54-3(CAS DataBase Reference) |
| NIST Chemistry Reference | Hexane(110-54-3) |
| EPA Substance Registry System | Hexane (110-54-3) |
Safety Information
| Hazard Codes | F,Xn,N |
| Risk 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 |
| RIDADR | UN 3295 3/PG 2 |
| OEB | A |
| OEL | TWA: 50 ppm (180 mg/m3) |
| WGK Germany | 3 |
| RTECS | MN9275000 |
| F | 3-10 |
| Autoignition Temperature | 225 °C |
| TSCA | TSCA listed |
| HazardClass | 3 |
| PackingGroup | II |
| HS Code | 29011000 |
| Storage Class | 3 - Flammable liquids |
| Hazard Classifications | Aquatic Chronic 2 Asp. Tox. 1 Flam. Liq. 2 Repr. 2 Skin Irrit. 2 STOT RE 2 Inhalation STOT SE 3 |
| Hazardous Substances Data | 110-54-3(Hazardous Substances Data) |
| Toxicity | LC50 (4 hr) in mice by inhalation: 48000 ppm; LD50 orally in rats: 32.0 g/kg (Couri, Milks) |
| IDLA | 1,100 ppm [10% LEL] |
| Description | Hexane is a highly flammable, colorless, volatileliquid with a gasoline-like odor. The water/odor threshold is0.0064 mg/L and the air/odor threshold is 230- 875 mg/m'Molecular weight= 86.20; Specific gravity (H2O:1)= 0.66; .Boiling point = 68.9℃; FreezingMelting point= -139.49C; .Relative vapordensity (air= 1)= 3.0; V aporpressure = 124 mmHg at 20℃; Flash point=一21.6℃ (cc);Autoignition temperature = 225℃.Explosivelimits: .LEL= 1.1%， UEL= 7.5%. Hazard Identification (basedon NFPA-704 M Rating System): Health 1, Flammability3,Reactivity 0.Practically insolubleinwater;solubility = 0.002%. . |
| Chemical Properties | n-Hexane is a highly flammable liquid, usually isolated from crude oil, and has extensive industrial applications as a solvent in adhesive bandage factories and other industries. It is highly toxic, triggering several adverse health effects, i.e., nausea, skin irritation, dizziness, numbness of limbs, CNS depression, vertigo, and respiratory tract irritation to animals and humans. Occupational exposure of industrial workers has demonstrated motor polyneuropathy. Workers associated with long-term glue sniffi ng showed adverse effects in the form of degeneration of axons and nerve terminals. |
| Chemical Properties | n-Hexane is a highly flammable, colorless,volatile liquid with a gasoline-like odor. The water/odorthreshold is 0.0064 mg/L and the air/odor threshold is230 875 milligram per cubic meter. |
| Physical properties | Clear, colorless, very flammable liquid with a faint, gasoline-like odor. An odor thresholdconcentration 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. |
| Uses | Suitable for HPLC, spectrophotometry, environmental testing |
| Uses | 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. |
| Definition | ChEBI: An unbranched alkane containing six carbon atoms. |
| General Description | Clear colorless liquids with a petroleum-like odor. Flash points -9°F. Less dense than water and insoluble in water. Vapors heavier than air. Used as a solvent, paint thinner, and chemical reaction medium. |
| Air & Water Reactions | Highly flammable. Insoluble in water. |
| Reactivity Profile | HEXANE may be sensitive to light. Hexane may also be sensitive to prolonged exposure to heat. Hexane can react vigorously with oxidizing materials. This would include compounds such as liquid chlorine, concentrated O2, sodium hypochlorite and calcium hypochlorite. Hexane is also incompatible with dinitrogen tetraoxide. Hexane will attack some forms of plastics, rubber and coatings. . |
| Hazard | Flammable, dangerous fire risk. |
| Health Hazard | n-Hexane is a respiratory tract irritant andat high concentrations a narcotic. Its acutetoxicity is greater than that of n-pentane.Exposure to a concentration of 40,000 ppmfor an hour caused convulsions and death inmice. In humans a 10-minute exposure toabout 5000 ppm may produce hallucination,distorted vision, headache, dizziness, nausea,and irritation of eyes and throat. Chronicexposure to n-hexane may cause polyneuritis. The metabolites of n-hexane injected inguinea pigs were reported as 2,5- hexanedioneand 5-hydroxy-2-hexanone, which arealso metabolites of methyl butyl ketone(DiVincenzo et al. 1976). Thus methyl butylketone and n- hexane should have similartoxicities. The neurotoxic metabolite, 2,5-hexanedione, however, is produced considerablyless in n-hexane. However, in the caseof hexane, the neurotoxic metabolite 2,5-hexanedione is produced to a much lesserextent. Continuous exposure to 250 ppmn-hexane produced neurotoxic effects in animals. Occupational exposure to 500 ppmmay cause polyneuropathy (ACGIH 1986). Inhalation of n-hexane vapors have shownreproductive effects in rats and mice. |
| Flammability and Explosibility | Hexane is extremely flammable (NFPA rating = 3), and its vapor can travel aconsiderable distance to an ignition source and "flash back." Hexane vapor formsexplosive mixtures with air at concentrations of 1.1 to 7.5 % (by volume). Hydrocarbons of significantly higher molecular weight have correspondingly highervapor pressures and therefore present a reduced flammability hazard. Carbondioxide or dry chemical extinguishers should be used for hexane fires. |
| Chemical Reactivity | Reactivity with Water: No reaction; Reactivity with Common Materials: No reactions; Stability During Transport: Stable; Neutralizing Agents for Acids and Caustics: Not pertinent; Polymerization: Not pertinent; Inhibitor of Polymerization: Not pertinent. |
| Potential Exposure | n-Hexane is industrial chemical, emul sifier, in manufacture of plastics, resins; as a solvent, par ticularly in the extraction of edible fats and oils; as alaboratory reagent; and as the liquid in low temperaturethermometers. Technical and commercial grades consist of45 85% hexane, as well as cyclopentanes, isohexane, and1% to 6% benzene. |
| First aid | If this chemical gets into the eyes, remove anycontact lenses at once andirrigate immediately for at least15 min, occasionally lifting upper and lower lids. Seek med-ical attention immediately. If this chemical contacts theskin, remove contaminated clothing and wash immediatelywith soap and water. Seek medical attention immediately. Ifthis chemical has been inhaled, remove from exposure,begin rescue breathing (using universal precautions, includ-ing resuscitation mask) if breathing has stopped and CPR ifheart action has stopped. Transfer promptly to a medicalfacility. When this chemical has been swallowed, get medi-cal attention. Do not induce vomiting. |
| Carcinogenicity | Male rabbits exposed to3000 ppm hexane (8 h/day, 6 days/week for 24 weeks)developed papillary proliferation of nonciliated bronchiolarcells. No tumors were found in mice painted withhexane and croton oil as cocarcinogen, presumably for thelifetime of each animal. Hexane is inactive as a tumorpromotingagent. |
| Source | In diesel engine exhaust at a concentration of 1.2% of emitted hydrocarbons (quoted,Verschueren, 1983). A constituent in gasoline. Harley et al. (2000) analyzed the headspace vapors of three grades ofunleaded gasoline where ethanol was added to replace methyl tert-butyl ether. The gasoline vaporconcentrations of hexane in the headspace were 4.31 wt % for regular grade, 3.74.8 wt % for midgrade,and 2.3 wt % for premium grade. Gas-phase tailpipe emission rates from gasoline-powered automobiles with and withoutcatalytic converters were 1.82 and 268 mg/km, respectively (Schauer et al., 2002). |
| Environmental fate | Biological. Hexane may biodegrade in two ways. The first is the formation of hexyl hydroperoxide,which decomposes to 1-hexanol followed by oxidation to hexanoic acid. The otherpathway involves dehydrogenation to 1-hexene, which may react with water giving 1-hexanol(Dugan, 1972). Microorganisms can oxidize alkanes under aerobic conditions (Singer andFinnerty, 1984). The most common degradative pathway involves the oxidation of the terminalmethyl group forming 1-hexanol. The alcohol may undergo a series of dehydrogenation stepsforming a hexanal followed by oxidation to form hexanoic acid. The fatty acid may then bemetabolized by β-oxidation to form the mineralization products, carbon dioxide and water (Singerand Finnerty, 1984). Photolytic. An aqueous solution irradiated by UV light at 50 °C for 1 d resulted in a 50.51%yield of carbon dioxide (Knoevenagel and Himmelreich, 1976). Synthetic air containing gaseousnitrous acid and exposed to artificial sunlight (λ = 300–450 nm) photooxidized hexane into twoisomers of hexyl nitrate and peroxyacetal nitrate (Cox et al., 1980). Chemical/Physical. Complete combustion in air yields carbon dioxide and water vapor. |
| storage | hexane should be used only in areas free of ignition sources, andquantities greater than 1 liter should be stored in tightly sealed metal containers inareas separate from oxidizers. |
| Shipping | UN1208 Hexanes, Hazard Class: 3; Labels:3-Flammable liquid. |
| Purification Methods | Purify as for n-heptane. Modifications include the use of chlorosulfonic acid or 35% fuming H2SO4 instead of conc H2SO4 in washing the alkane, and final drying and distilling from sodium hydride. Unsaturated impurities can be removed by shaking the hexane with nitrating acid (58% H2SO4, 25% conc HNO3, 17% water, or 50% HNO3, 50% H2SO4), then washing the hydrocarbon layer with conc H2SO4, followed by H2O, drying, and distilling over sodium or n-butyl lithium. It can also be purified by distillation under nitrogen from sodium benzophenone ketyl solubilised with tetraglyme. Also purify it by passage through a silica gel column followed by distillation [Kajii et al. J Phys Chem 91 2791 1987]. It is a FLAMMABLE liquid and a possible nerve toxin. [Beilstein 1 IV 338.] Rapid purification: Distil, discarding the first forerun and stored over 4A molecular sieves. |
| Toxicity evaluation | Identification of 2,5-hexanedione as the major neurotoxicmetabolite of n-hexane proceeded rapidly after its discovery asa urinary metabolite. 2,5-Hexanedione has been found toproduce a polyneuropathy indistinguishable from n-hexane.2,5-Hexanedione is many times more potent than n-hexane,the parent compound, in causing neurotoxicity in experimentalanimals. It appears that the neurotoxicity of 2,5-hexanedioneresides in its γ-diketone structure since 2,3-, 2,4-hexanedioneand 2,6-heptanedione are not neurotoxic, while2,5-heptanedione and 3,6-octanedione and other g-diketonesare neurotoxic. |
| Incompatibilities | May form explosive mixture with air.Contact with strong oxidizers may cause fire and explo sions. Contact with dinitrogen tetraoxide may explode @28℃.Attacks some plastics, rubber and coatings. Mayaccumulate static electrical charges, and may cause ignitionof its vapors. |
| Toxics Screening Level | The initial threshold screening level (ITSL) for n-hexane is 700 μg/m3 based on an annual averaging time. |
| Waste Disposal | Dissolve or mix the materialwith a combustible solvent and burn in a chemical incinera tor equipped with an afterburner and scrubber. All federal,state, and local environmental regulations must beobserved. |
Hexane Preparation Products And Raw materials
| Raw materials | PETROLEUM ETHER-->Gas oils (petroleum), straight-run-->Hexane |
| Preparation Products | L-Carnitine-L-tartrate-->1-(2-Methoxyphenyl)piperazine-->2-(2-ISOPROPYLPHENYL)-4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLANE-->3-CHLORO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID HYDRAZIDE-->[Bis(trifluoroacetoxy)iodo]benzene-->N-METHYL-O-TOLUIDINE-->3-ACETOXYBENZOIC ACID-->METHYL 3-CHLOROBENZO[B]THIOPHENE-2-CARBOXYLATE-->2,5-Dichloroisonicotinic acid-->TERT-BUTYL 3-FORMYLPYRIDIN-4-YLCARBAMATE-->BIS(DIISOPROPYLAMINO)CHLOROPHOSPHINE-->2'-BROMOACETANILIDE-->(3-HYDROXYMETHYL-PYRIDIN-4-YL)-CARBAMIC ACID TERT-BUTYL ESTER-->2-(4-chlorop henyl)-4，5-dihydro-1-methyl-5-(trifluoromethyl)-1H-pyr role-3-carbonitrile-->1 1'-BIS(DIPHENYLPHOSPHINO)FERROCENE-->4-BOCAMINO-NICOTINIC ACID-->1-DIPHENYLPHOSPHINO-1'-(DI-TERT-BUTYLPH&-->(1R,3S)-3-Aminocyclopentanecarboxylic acid-->5-Bromo-2-pyridinecarboxylic Acid-->CYANOMETHYLENETRIBUTYLPHOSPHORANE-->ETHYL 4-HYDROXY-7-(TRIFLUOROMETHYL)QUINOLINE-3-CARBOXYLATE-->3-CHLOROBENZO[B]THIOPHENE-2-CARBONYL CHLORIDE-->3-CHLOROBENZO[B]THIOPHENE-2-CARBOXYLIC ACID-->TERT-BUTYL 4-FORMYL-2-METHOXYPHENYL CARB ONATE, 99-->1-Methyl-2-imidazolecarboxaldehyde-->1,2-Bis(dimethylsilyl)benzene-->3,4-DIHYDRO-2H-1,5-BENZODIOXEPINE-7-CARBALDEHYDE-->1,1'-Bis(diisopropylphosphino)ferrocene-->(2,2-DIMETHYL-PROPYL)-HYDRAZINE-->1,1'-FERROCENEDICARBOXALDEHYDE-->(1R,4S)-4-Aminocyclopent-2-enecarboxylic acid-->Mono-caprylin glycerate-->CANOLA OIL-->5-Chloro-2-nitrobenzaldehyde-->BIS(DIETHYLAMINO)CHLOROPHOSPHINE-->RAPESEEDOIL,SUPERGLYCERINATED,FULLYHYDROGENATED-->Annatto-->Maize yellIow-->Pefurazoate |
