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Butylbenzol
N-BUTYLBENZENE · Normal Butyl Benzene · butylbenzenes · 1-butylbenzene · BUTYLBENZENE · butyl-benzen · 1-phenylbutan · 1-PHENYLBUTANE
Identifikatoren & physikalische Daten
| CAS No. | 104-51-8 |
|---|---|
| Summenformel | C10H14 |
| Durchschnittliche Molmasse | 134,22 g/mol |
| Monoisotopische Masse | 134,10955045 g/mol |
| SMILES | CCCCc1ccccc1 |
| InChIKey | OCKPCBLVNKHBMX-UHFFFAOYSA-N |
| PubChem CID | 7705 |
| ChEMBL | CHEMBL195441 |
| ChEBI | CHEBI:44194 |
| EC No. | 203-209-7 |
| DTXSID | DTXSID6022472 |
| Lokaler Name | Butylbenzol |
Chemische & physikalische Eigenschaften
| XLogP | 4,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 0 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 0 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 70,1 |
| Stoffklassen | Flammable agents - 2nd degreeVolatile Organic Compound (VOC) |
| Solvents | Solvents -> Aromatic Solvents |
| SpringerMaterials Properties | Schoenflies notation |
| LogP (Verteilungskoeffizient) | log Kow = 4.38 |
| Dichte | 0.8601 g/cu cm @ 20 °C0.8601 @ 20°C0.86 g/mL at 25 °C(lit.) |
| Viscosity | 0.950 mPa-s @ 25 °C0.683 mPa-s @ 50 °C0.515 mPa-s @ 75 °C |
| Color/Form | Colorless liquid |
| Löslichkeit | Miscible with alcohol, ether, benzeneIn water, 11.8 mg/L @ 25 °C11.8mg/lINSOLUBLE |
| Flammpunkt | 160 °F (NFPA, 2010)160 °F (71 °C) (open cup)139 °F |
| Siedepunkt | 183.3 °C183.31 °C @760 [mm Hg]183 °C(lit.) |
| Schmelzpunkt | -87.9 °C-87.85 °C-88 °C |
| Dampfdichte | 4.6 (Air=1)>1 (vs air) |
| Dampfdruck | 1.03 mm Hg ( 23 °C) |
| Brechungsindex | n20/D 1.489(lit.) |
| Lagerbedingungen | 2-8°C |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | >14 (Schwarzenbach et al., 1993) |
| Farbe | Clear colorless |
| Geruchsschwelle | 0.0085ppm |
| Explosionsgrenze | 0.8-5.8%(V) |
| Spezifische Wärmekapazität | Cp(liquid): 1.81 J/(g·K), at 25℃ |
| Merck | 14,1549 |
| BRN | 1903395 |
| Henry-Konstante | 12.7 at 45.00 °C, 14.1 at 50.00 °C, 15.7 at 55.00 °C, 17.3 at 60.00 °C, 18.9 at 65.00 °C, 22.2 at 70.00 °C, 26.1 at 80.00 °C (static headspace-GC, Park et al., 2004) |
| Dielektrizitätskonstante | 2.4(20℃) |
| Stabilität | Stable. Flammable. Incompatible with strong oxidizing agents. |
| Hauptanwendungen | environmental |
| InChI | 1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3 |
| InChIKey | OCKPCBLVNKHBMX-UHFFFAOYSA-N |
| Oberflächenspannung | 29.23mN/m at 20°C |
| CAS Datenbank | 104-51-8(CAS DataBase Reference) |
| NIST chemische Informationen | Benzene, butyl-(104-51-8) |
| EPA chemische Informationen | n-Butylbenzene (104-51-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 2.7% (5 of 185) of reports.DangerH226 (91.4%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P264, P264+P265, P273, P280, P301+P316, P302+P352, P303+P361+P353, P305+P351+P338, P321, P331, P332+P317, P337+P317, P362+P364, P370+P378, P391, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 185 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzene, butyl-Hazard Traits - Nephrotoxicity and Other Toxicity to the Urinary SystemBenzene, butyl-: HSNO Approval: HSR001246 Approved with controlsThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.) |
| DOT-Kennzeichnung | Flammable Liquid |
| Brandgefahren | Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]: |
| Gesundheitsgefahren | Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]: |
| Gefahrenübersicht | An irritant[MSDSonline] |
| Reaktive Gruppe | Hydrocarbons, Aromatic |
| TSCA-Anforderungen | Pursuant to section 8(d) of TSCA, EPA promulgated a model Health and Safety Data Reporting Rule. The section 8(d) model rule requires manufacturers, importers, and processors of listed chemical substances and mixtures to submit to EPA copies and lists of unpublished health and safety studies. n-Butylbenzene is included on this list. |
| Reactivity Alerts | Highly Flammable |
| Reactivity Profile | Vigorous reactions, sometimes amounting to explosions, can result from the contact between aromatic hydrocarbons, such as N-BUTYLBENZENE, and strong oxidizing agents. They can react exothermically with bases and with diazo compounds. Substitution at the benzene nucleus occurs by halogenation (acid catalyst), nitration, sulfonation, and the Friedel-Crafts reaction. |
| Flammable Limits | Lower flammable limit: 0.8% by volumeUpper flammable limit: 5.8% by volume |
| DOT Emergency Guidelines | /GUIDE 128: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE)/ Fire or Explosion: HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along ground and collect in low or confined areas (sewers, basements, tanks). Vapor explosion hazard indoors, outdoors or in sewers. Those substances designated with a "P" may polymerize explosively when heated or involved in a fire. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids are lighter than water. Substances may be transported hot. /Butylbenzenes//GUIDE 128: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE)/ Health: Inhalation or contact with material may irritate or burn skin and eyes. Fire may produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control or dilution water may cause pollution. /Butylbenzenes//GUIDE 128: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE)/ Public Safety: CALL Emergency Response Telephone Number ... . As an immediate precautionary measure, isolate spill or leak area for at least 50 meters (150 feet) in all directions. Keep unauthorized personnel away. Stay upwind. Keep out of low areas. Ventilate closed spaces before entering. /Butylbenzenes//GUIDE 128: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Structural firefighters' protective clothing will only provide limited protection. /Butylbenzenes/For more DOT Emergency Guidelines (Complete) data for n-BUTYLBENZENE (8 total), please visit the HSDB record page. |
| DOT Hazard Classification | 1-PhenylbutaneMarine pollutant |
| Brandbekämpfung | Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]: |
| Erste Hilfe | Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]: |
| Expositionsschutz und Persönliche Schutzausrüstung | 10.0 [ppm] |
| Brandbekämpfungsverfahren | Personnel protection: ... Wear positive pressure self-container breathing apparatus when fighting fires involving this material. ... /Butyl benzenes/If material on fire or involved in fire: Do not extinguish fire unless flow can be stopped. Use water in flooding quantities as fog. Solid streams of water may be ineffective. Cool all affected containers with flooding quantities of water. Apply water from as far a distance as possible. Use foam, dry chemical, or carbon dioxide. Keep run-off water out of sewers and water sources. /Butyl benzenes/ |
| Freisetung ohne Brand | Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]: |
| Entsorgungsverfahren | SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air qualitypotential migration in soil or watereffects on animal, aquatic, and plant lifeand conformance with environmental and public health regulations. |
| Preventive Measures | Personnel protection: Avoid breathing vapors. Keep upwind. Avoid bodily contact with the material. ... Do not handle broken packages unless wearing appropriate personal protective equipment. Wash away any material which may have contacted the body with copious amounts of water or soap and water. ... If contact with the material anticipated, wear appropriate chemical protective clothing. /Butyl benzenes/If material not on fire and not involved in fire: Keep sparks, flames, and other sources of ignition away. Keep material out of water sources and sewers. Build dikes to contain flow as necessary. Attempt to stop leak if without undue personnel hazard. Use water spray to knock-down vapors. /Butyl benzenes/ |
| Isolation and Evacuation | Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]: |
| Protective Action Criteria (PAC) | 160 [ppm]370 [ppm]2,200 [ppm] |
| Personal Protective Equipment (PPE) | Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:Personnel protection: ... Wear appropriate chemical protective gloves, boots and goggles. ... /Butyl benzenes/ |
| Ökotoxizitätswerte | EC50 Daphnia magna (Water fleaintoxication, immobilization) 550 ug/L/24 hr (95% confidence interval: 430-710 ug/L)staticintoxication, immobilization) 340 ug/L/48 hr (95% confidence interval: 270-440 ug/L) |
| Umweltverhalten | TERRESTRIAL FATE: Based on a classification scheme(1), Koc values ranging from 2,450-2,510(2-6), indicate that n-butylbenzene is expected to have slight mobility in soil(SRC). Volatilization of n-butylbenzene from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 0.016 atm-cu m/mole(SRC), derived from its vapor pressure, 1.06 mm Hg(7), and water solubility, 11.8 mg/L(8). The potential for volatilization of n-butylbenzene from dry soil surfaces may exist(SRC) based upon its vapor pressure(7). However, adsorption to soil is expected to attenuate volatilization(SRC). n-Butylbenzene was categorized as difficult to degradehaving a persistence of 3 months to 1 year in unadapted soils(9).AQUATIC FATE: Based on a classification scheme(1), Koc values ranging from 2,450-2,510(2-6), indicate that n-butylbenzene is expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(7) based upon an estimated Henry's Law constant of 0.016 atm-cu m/mole(SRC), derived from its vapor pressure, 1.06 mm Hg(8), and water solubility, 11.8 mg/L(9). Using this Henry's Law constant and an estimation method(7), volatilization half-lives for a model river and model lake are 3.5 and 110 hours, respectively(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column(SRC). The estimated volatilization half-life from a model pond is 16 days if adsorption is considered (10). According to a classification scheme(10), an estimated BCF of 470(SRC), from its log Kow of 4.38(12) and a regression-derived equation(13), suggests the potential for bioconcentration in aquatic organisms is high(SRC). n-Butylbenzene is not expected to undergo hydrolysis in the environment due to the lack of hydrolyzable functional groups(14). Biodegradation data in water were not located(SRC). n-Butylbenzene biodegradation in aquatic systems may be slow based on it being difficult to degrade in unadapted soils(15).ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), n-butylbenzene, which has a vapor pressure of 1.06 mm Hg at 25 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase n-butylbenzene is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC)the half-life for this reaction in air is estimated to be 1.8 days(SRC), calculated from its rate constant of 8.7X10-12 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(3). n-Butylbenzene does not absorb light with wavelengths >290 nm(4), and is not expected to be susceptible to direct photolysis by sunlight(SRC). |
| Lebensmitteluntersuchungswerte | n-Butylbenzene was identified as one of the volatile compounds in headspace samples of peanut oil heated to 150 and 200 °C(1). n-Butylbenzene was detected in 28 foods of the 234 table-ready food items of the FDA Total Diet Studythe average concn was 15.9 ppb (range: 7.26-93.7 ppb), with the highest levels found in cake doughunts(2). n-Butylbenzene was identified in the noncondensable volatile fraction extracted from raw beef with supercritical carbon dioxide(3). n-Butylbenzene was identified during the headspace analysis of the uncondensed volatile compounds emitted during atmospheric pressure steam distillation of roasted filberts(4). n-Butylbenzene was found in volatiles of cooked mutton, cooked chicken, and roast beef(5). |
| Unerwünschte Wirkungen | Neurotoxin - Acute solvent syndrome |
| Effluent Concentrations | n-Butylbenzene was observed only at minor concns in the volatile organic compounds introduced into the water by boats with combustion engines(1). n-Butylbenzene was detected in industry average gasoline, EPA certification gasoline and M-85 (85% methanol, 15% gasoline), but was not detected in either exhaust or evaporative auto emissions(2). n-Butylbenzene was identified in the volatile organic compounds releases from textile floor coverings(3). n-Butylbenzene was one of the volatile organic compounds emitted into the water by a four-stroke outboard motor(4). n-Butylbenzene was one of the compounds found in the vapor and on particles emitted during the combustion of coal at the Ames power plant in Iowa(5). n-Butylbenzene was detected at a concn of 8 ng/g in the neutral fraction of wastewater from a Class B refinery after dissolved air floatation treatment(6). The average concn of n-butylbenzene in trade effluents in England and Wales in 1995 was 3.31 ug/L, with a 24% frequency of detection(7). |
| Soil Adsorption/Mobility | An average of the log of the sediment to water partition coefficient (average log Kp) for n-butylbenzene of 2.00 was determined from 16 measurements(1)from this value a log Koc of 3.40 (Koc=2,510) was calculated(2). A measured log Koc of 3.39 (Koc=2,450) was reported for n-butylbenzene(3). A Koc of 2,460 was reported for n-butylbenzene(4), calculated from a measured partition coefficient of 3.69 for natural aquifer material and water(5). According to a classification scheme(6), these Koc values suggest that n-butylbenzene is expected to have slight mobility in soil. |
| Atmospheric Concentrations | URBAN/SUBURBAN: n-Butylbenzene was 1 of the 19 chemicals detected at concns between 0.1 and 0.15 ppbC in air samples collected during August-September 1992 in Atlanta, GAit was detected with an occurrence of 12%(1). n-Butylbenzene concns in the air from the exhaust ventilation system of the Elbtunnel, a major highway tunnel in Hamburg, Germany at 4 sites were 2.5, 1.5, 1.5, and 2.2 ug/cu m(2). concns of n-butylbenzene ranged from 0-2 ppb volume in morning air from Los Angeles, CA samples from September-November 1981(3). n-Butylbenzene was detected in the atmosphere if 6 large cities, Baku, Kemerovo, Leningrad, Murmansk, Tashkent, and Tbilisi located in different geographic and climatic zones in the former USSR(4). Emissions from light-duty vehicle traffic were measured at the Caldecott Tunnel in the San Francisco Bay area during August and October 1994, between these 2 periods the average oxygen content of gasoline sold in this area increased from 0.3 to 2.0% by weightn-butylbenzene composed 0.66 and 0.55% of the total volatile organic compounds measured during August (low oxygenate) and October (high oxygenate), respectively(5). n-Butylbenzene concns ranged from 0.004 to 0.024 ppb volume in ambient air in the Los Angeles basin(6). According to a national survey of ambient air, which included five site types (remote, rural, suburban, urban, and source dominated) the average daily atmospheric concns of n-butylbenzene was 0.051 ppb volume for 52 samples(7).INDOOR: Based on a survey of the literature, n-butylbenzene was determined to have a weighted average geometric mean of <1 ug/cu-m for indoor air in established dwellings(1). Mean n-butylbenzene concns were 0.27 and 0.34 ug/cu m in nonsmoking (n=24) and smoking (n=25) homes, respectively(2). n-Butylbenzene was detected with an occurrence of 54% in the indoor air of 26 homes in Finland(3). In a survey of 300 Dutch homes in two cities between 1981 and 1983, the maximum indoor concn of n-butylbenzene reported was 40 ug/cu m(4).RURAL/REMOTE: n-Butylbenzene was identified in forest air collected in the center of the Southern Black Forest (Kaelbelescheuer, Germany) in November 1984 and January 1985(1).SOURCE DOMINATED: n-Butylbenzene was identified in the ambient air during 2 of 10 sample collections from the Kanawha Valley, WV, a heavily industrialized area with a wide variety of chemical industries(1). A survey of 8 different composting facilities found average n-butylbenzene air concn of ranging from 1 to 47 ug/cu m in 8 of the 10 areas sampled(2). |
| Artificial Pollution Sources | n-Butylbenzene's production and use in organic synthesis(1) may result in its release to the environment through various waste streams(SRC). |
| Environmental Biodegradation | AEROBIC: n-Butylbenzene (100 mg/L) was found to degrade 72-80% after 5 days when incubated at 25 °C with activated sludge from a wastewater treatment plant receiving predominately domestic sludge(1). n-Butylbenzene reached 12.6 and 13.9% of its theoretical BOD after 5 days at 20 °C, using sewage and acclimated sludge, respectively(2). In a Warburg test, n-butylbenzene (500 ppm) reached 1.5-47.5% of its theoretical BOD in 6-192 hours at 20 °C and pH 7, using activated sludge that was acclimated to benzene(3). n-Butylbenzene (500 mg/L) was found to be toxic to organisms in 2 sludges from municipal plants in Ohio during Warburg tests(4). In refinery wastewater with only natural microbial flora, n-butylbenzene did not degrade after 23 days (concentrations were not provided)(5). |
| Sediment/Soil Concentrations | SOIL: Soil samples were collected from 30 industrial sites in Taiwan (8 chemical and petrochemical industrial districts, 2 technology industrial parks, 11 general industrial districts, 2 metal processing areas, 2 oil refinery plants, 1 pesticide manufacturing plant, and 4 landfills) were monitored for 60 volatile organic chemicalsn-butylbenzene was detected with a frequency of approximately 1% in 705 soil samples(1). |
| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
| Environmental Bioconcentration | An estimated BCF of 470 was calculated for n-butylbenzene(SRC), using a log Kow of 4.38(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is high(SRC). |
| Landesrichtlinien für Trinkwasser | (FL) FLORIDA 280 ug/l(NH) NEW HAMPSHIRE 260 ug/L |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2709 |
| Zollcode | 2902 90 00 |
| RTECS-Nr. | CY9070000 |
| R-Sätze (R) | 10-39/23/24/25-23/24/25-11-50/53 |
| Toxizität | rat,LDLo,oral,10mL/kg (10mL/kg),LUNGS, THORAX, OR RESPIRATION: "FIBROSIS, FOCAL (PNEUMOCONIOSIS)"BLOOD: HEMORRHAGELUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA,AMA Archives of Industrial Health. Vol. 19, Pg. 403, 1959. |
| Gefahrensymbole | F,T,N |
| Sicherheitshinweise (S) | 16-45-36/37-7-61-60 |
| Gefahrenklasse | 3 |
| Verpackungsgruppe | III |
| Gefahrstoffdaten | 104-51-8(Hazardous Substances Data) |
| Selbstentzündungstemperatur | 774 °F |
Anwendungen & Verwendung
Verwenden
Butylbenzene is used in the preparation of butyl-silica hybrid monolithic column.