HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Octan
OCTANE · Octan · 1-Octane · Oatane · octanes · n-Octan · OCTANE,N- · Oktan
Identifikatoren & physikalische Daten
| CAS No. | 111-65-9 |
|---|---|
| Summenformel | C8H18 |
| Durchschnittliche Molmasse | 114,23 g/mol |
| Monoisotopische Masse | 114,14085057 g/mol |
| SMILES | CCCCCCCC |
| InChIKey | TVMXDCGIABBOFY-UHFFFAOYSA-N |
| PubChem CID | 356 |
| ChEMBL | CHEMBL134886 |
| ChEBI | CHEBI:17590 |
| EC No. | 203-892-1 |
| DTXSID | DTXSID0026882 |
| Lokaler Name | Octan |
Chemische & physikalische Eigenschaften
| XLogP | 3,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 0 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 0 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 25 |
| LogP (Verteilungskoeffizient) | log Kow = 5.184.00/5.18 |
| Geruch | Gasoline-like |
| Dichte | 0.703 at 68 °F (USCG, 1999) - Less dense than waterwill float0.6986 g/cu cm at 25 °CRelative density (water = 1): 0.700.7036 @25 °C0.703 g/mL at 25 °C(lit.) |
| Viscosity | 0.5151 cP at 25 °C |
| Color/Form | Colorless liquidClear liquid |
| Löslichkeit | 7e-05 % at 77 °F (NIOSH, 2024)In water, 0.66 mg/L at 25 °CSoluble in ethyl ethermiscible with ethanol, acetone, benzeneMiscible with benzene, petroleum ether, gasolinesoluble in etherslightly soluble in alcohol0.00066 mg/mLSolubility in water: noneethanol: soluble(lit.)0.0007 g/L (20 ºC) |
| Corrosivity | Will attack some forms of plastics, rubber, and coatings. |
| Flammpunkt | 56 °F (USCG, 1999)56 °F (13 °C) (Closed cup)72 °F (22 °C) (Open cup)13 °C c.c.60 °F |
| Siedepunkt | 258.1 °F at 760 mmHg (USCG, 1999)125.62 °C125.00 to 126.00 °C. @ 760.00 mm Hg126 °C258 °F125.8 °C @760 [mm Hg]125-127 °C(lit.) |
| Decomposition | When heated to decomposition it emits acrid smoke and irritating fumes. |
| Schmelzpunkt | -70.2 °F (USCG, 1999)-56.73 °C-56.8 °C-70 °F−57 °C(lit.) |
| Dampfdichte | 3.86 (Air= 1)Relative vapor density (air = 1): 3.943.9 (vs air) |
| Dampfdruck | 11 mm Hg ( 20 °C) |
| Brechungsindex | n20/D 1.398(lit.) |
| Lagerbedingungen | Store below +30°C. |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | >14 (Schwarzenbach et al., 1993) |
| Farbe | Clear colorless |
| Geruch | Like gasoline. |
| Explosionsgrenze | 0.8-6.5%(V) |
| Geruchsschwelle | 1.7ppm |
| Spezifische Wärmekapazität | Cp(liquid): 2.23 J/(g·K), at 25℃ |
| Merck | 14,6749 |
| BRN | 1696875 |
| Henry-Konstante | 4.45 at 25 °C (Jnsson et al., 1982) |
| Dielektrizitätskonstante | 1.1(-4℃) |
| Stabilität | Stable. Highly flammable. Readily forms explosive mixtures with air. Incompatible with oxidizing agents. |
| Kosmetik-Inhaltsstoffe Funktionen | SOLVENT |
| InChI | 1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3 |
| InChIKey | TVMXDCGIABBOFY-UHFFFAOYSA-N |
| SMILES | CCCCCCCC |
| LogP (Verteilungskoeffizient) | 5.15 |
| Oberflächenspannung | 21.1mN/m at 298.15K |
| CAS Datenbank | 111-65-9(CAS DataBase Reference) |
| NIST chemische Informationen | Octane(111-65-9) |
| EPA chemische Informationen | Octane (111-65-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH225: Highly Flammable liquid and vapor [Danger Flammable liquids]H304: May be fatal if swallowed and enters airways [Danger Aspiration hazard]H315: Causes skin irritation [Warning Skin corrosion/irritation]H336: May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposureNarcotic effects]H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]P210, P233, P240, P241, P242, P243, P261, P264, P271, P273, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P319, P321, P331, P332+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement) |
|---|---|
| Regulatorische Informationen | Chemical: OctaneOctane is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Octane are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 10-11-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/10378Octane: HSNO Approval: HSR001415 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 | Behavior in Fire: Vapor is heavier than air and may travel a considerable distance to a source of ignition and flash back. (USCG, 1999)Highly flammable. Vapour/air mixtures are explosive. |
| Brandpotenzial | A very dangerous fire hazard and severe explosion hazard when exposed to heat, flame, or oxidizers.Flammable |
| Gesundheitsgefahren | Inhalation of concentrated vapor may cause irritation of respiratory tract, depression, and pulmonary edema. Liquid can cause irritation of eyes and (on prolonged contact) irritation and cracking of skin. Ingestion causes irritation of mouth and stomach. Aspiration causes severe lung irritation, rapidly developing pulmonary edema, and central nervous system excitement, followed by depression. (USCG, 1999) |
| Gefahrenübersicht | A skin, eye, and respiratory tract irritantIngestion can cause aspiration into the lungsInhalation may cause lowering of consciousness[ICSC] Inhalation of vapor may cause giddiness, vertigo, headache, anesthetic stupor, and convulsionsFive hour dermal exposure causes blisters but no anesthesia[HSDB] A skin irritantInhalation may cause drowsiness or dizzinessAn aspiration hazard by ingestion (may cause lung injury)[Sigma-Aldrich MSDS] |
| DOT-Nummer und Handbuch | 1262 128 |
| Reaktive Gruppe | Hydrocarbons, Aliphatic Saturated |
| EG-Einstufung | Symbol: F, Xn, NR: 11-38-50/53-65-67S: (2)-9-16-29-33-60-61-62Note: C |
| UN-Einstufung | UN Hazard Class: 3UN Pack Group: II |
| Reactivity Alerts | Highly Flammable |
| OSHA Standards | Permissible Exposure Limit: Table Z-1 8-hr Time Weighted Avg: 500 ppm (2350 mg/cu m). |
| Brandbekämpfung | Fire Extinguishing Agents Not to Be Used: Water may be ineffective.Fire Extinguishing Agents: Dry chemical, foam, carbon dioxide (USCG, 1999)Use powder, foam, carbon dioxide. In case of fire: keep drums, etc., cool by spraying with water. |
| Erste-Hilfe-Maßnahmen | Fresh air, rest. Refer for medical attention.Remove contaminated clothes. Rinse skin with plenty of water or shower.First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.Do NOT induce vomiting. Give nothing to drink. Refer for medical attention . |
| Erste Hilfe | Excerpt from NIOSH Pocket Guide for Octane:Eye: IRRIGATE IMMEDIATELY - If this chemical contacts the eyes, immediately wash (irrigate) the eyes with large amounts of water, occasionally lifting the lower and upper lids. Get medical attention immediately.Skin: SOAP WASH PROMPTLY - If this chemical contacts the skin, promptly wash the contaminated skin with soap and water. If this chemical penetrates the clothing, promptly remove the clothing and wash the skin with soap and water. Get medical attention promptly.Breathing: RESPIRATORY SUPPORT - If a person breathes large amounts of this chemical, move the exposed person to fresh air at once. If breathing has stopped, perform artificial respiration. Keep the affected person warm and at rest. Get medical attention as soon as possible.Swallow: MEDICAL ATTENTION IMMEDIATELY - If this chemical has been swallowed, get medical attention immediately. (NIOSH, 2024)(General first aid procedures)Breathing: Respiratory supportSwallow: Medical attention immediately - If this chemical has been swallowed, get medical attention immediately. |
| Sichere Lagerung | Fireproof. Separated from strong oxidants. Cool. Ventilation along the floor. |
| Firefighting Hazards | Containers may explode in fire. Flashback along vapor trail may occur. |
| Expositionsschutz und Persönliche Schutzausrüstung | 500.0 [ppm] |
| Brandbekämpfungsverfahren | For small (incipient) fires, use media such as "alcohol" foam, dry chemical, or carbon dioxide. For large fires, apply water from as far as possible. Use very large quantities (flooding) of water applied as a mist or spraysolid streams of water may be ineffective. Cool all affected containers with flooding quantities of water.Water may be ineffective.Wear self contained breathing apparatus for fire fighting if necessary. |
| Lagerbedingungen | Store in cool place. Keep container tightly closed in a dry and well-ventilated place. Containers which are opened must be carefully resealed and kept upright to prevent leakage. |
| Reinigungsverfahren | Evacuate danger area! Ventilation. Collect leaking and spilled liquid in sealable containers as far as possible. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations. Do NOT wash away into sewer. Do NOT let this chemical enter the environment. Personal protection: self-contained breathing apparatus.1. Remove all ignition sources. 2. Ventilate area of spill or leak. 3. For small quantities, absorb on paper towels. Evaporate in a safe place (such as a fume hood). Allow sufficient time for evaporating vapors to completely clear the hood ductwork. Burn the paper in a suitable location away from combustible materials. Large quantities can be collected & atomized in a suitable combustion chamber. Octane should not be allowed to enter a confined space, such as a sewer, because of the possibility of an explosion. |
| Freisetung ohne Brand | Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area. All equipment used when handling the product must be grounded. Do not touch or walk through spilled material. Stop leak if you can do it without risk. Prevent entry into waterways, sewers, basements or confined areas. A vapor-suppressing foam may be used to reduce vapors. Absorb or cover with dry earth, sand or other non-combustible material and transfer to containers. Use clean, non-sparking tools to collect absorbed material.LARGE SPILL: Dike far ahead of liquid spill for later disposal. Water spray may reduce vapor, but may not prevent ignition in closed spaces. (ERG, 2024) |
| Entsorgungsverfahren | Burn in a chemical incinerator equipped with an afterburner and scrubber but exert extra care in igniting as this material is highly flammable. Offer surplus and non-recyclable solutions to a licensed disposal company. contact a licensed professional waste disposal service to dispose of this material.SRP: Wastewater from contaminant suppression, cleaning of protective clothing/equipment, or contaminated sites should be contained and evaluated for subject chemical or decomposition product concentrations. Concentrations shall be lower than applicable environmental discharge or disposal criteria. Alternatively, pretreatment and/or discharge to a permitted wastewater treatment facility is acceptable only after review by the governing authority and assurance that "pass through" violations will not occur. Due consideration shall be given to remediation worker exposure (inhalation, dermal and ingestion) as well as fate during treatment, transfer and disposal. If it is not practicable to manage the chemical in this fashion, it must be evaluated in accordance with EPA 40 CFR Part 261, specifically Subpart B, in order to determine the appropriate local, state and federal requirements for disposal. |
| Verschüttetes entsorgen | Evacuate danger area! Ventilation. Collect leaking and spilled liquid in sealable containers as far as possible. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations. Do NOT wash away into sewer. Do NOT let this chemical enter the environment. Personal protection: self-contained breathing apparatus. |
| Körperbelastung | n-Octane concentrations in outdoor and personal air in two areas of California(1).[Table#334]n-Octane was detected in 7 of 12 samples of mothers breast milk from the cities of Bayonne NJ, Jersey City NJ, Bridgeville PA and Baton Rouge LA(1). The air expired from humans contained n-octane in 27.7% of the 387 samples collected from 54 subjects(2). The avg n-octane concn of 0.296 ng/l was expressed as the geometric mean with upper and lower limits of 1.10 and 0.079 respectively(2). The breath samples of 110 residents from Los Angeles, CA in Feb 1984, contained n-octane at an avg concn of 1.0 ug/cu m(3). The avg octane concn in the breath of 24 Los Angeles residents in May 1984 was 1.2 ug/cu m(3). For residents of Contra Costa, CA in June 1984 the avg n-octane concn of 67 breath samples was 0.6 ug/cu m(3). |
| Treatment | Treatment is mainly symptomatic and supportive. Gastric lavage, emesis, and the administration of activated charcoal should be avoided, as vomiting increases the risk of aspiration. (A600) |
| Wechselwirkungen | Rabbits with acute intoxication by inhaling carbon monoxide alone or in association with octane at concentration of 5000 ppm were compared by the physiogram method. Hydrocarbons aggravated the cardiovascular phenomena caused by carbon monoxide and although they are central excitants they further degraded EEG activity.Alkaline phosphatase activity in liver, spleen, and bone marrow were increased in female rats exposed to n-octane ... for 2 and 7 days. The increase in splenic alkaline phosphatase activity persisted for up to 42 days after a single dose ... Pretreatment with protein formation inhibitors, cycloheximide or ethionine, removed this observed increase of alkaline phosphatase activity in liver and spleen. |
| Zielorgane | Eyes, skin, respiratory system, central nervous system |
| Gesundheitliche Auswirkungen | Petroleum distillates are aspiration hazards and may cause pulmonary damage, central nervous system depression, and cardiac effects such as cardiac arrhythmias. They may also affect the blood, immune system, liver, and kidney. (A600, L1297) |
| Ökotoxizitätswerte | LC50Species: Artemia salina (Brine Shrimp) naupliiConditions: saltwater, static, 20 °CConcentration: 3.5 mmol/cu m for 24 hr /> or =97% purity/EC50Species: Daphnia magna (Water Flea) age 4-6 days, length 1.5 mmConditions: freshwater, static, 23 °C, pH 6-7, dissolved oxygen 5-9 mg/LConcentration: 3.3 mmol/cu m for 48 hr (95% confidence interval: 2.7-4 mmol/cu m)Effect: intoxication, immobilization /> or =97% purity/Species: Daphnia magnaConcentration: 0.38 mg/L for 48 hr /Conditions of bioassay not specified/Species: Mytilus edulis (Common Bay Mussel)Conditions: saltwater, static, 15 °CConcentration: 120 ug/L for <1.67 hr (95% confidence interval: 100-130 ug/L)Effect: intoxication, immobilization /> or =98% purity/ |
| Umweltverhalten | TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 3.1X10+4(SRC), determined from a log Kow of 5.18(2) and a regression-derived equation(3), indicates that n-octane is expected to be immobile in soil(SRC). Volatilization of n-octane from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 3.21 atm-cu m/mole(SRC), derived from its vapor pressure, 14.1 mm Hg(4), and water solubility, 0.66 mg/L(5). However, adsorption to soil is expected to attenuate volatilization(SRC). n-Octane is expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(4). n-Octane, present at one mg/mL silt loam soil suspension, exhibited average Theoretical biological oxygen demands of 13, 58, 70 and 69% after 2, 5, 10 and 20 days, respectively(6), suggesting that biodegradation may be an important environmental fate process in soil(SRC).AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 3.1X10+4(SRC), determined from a log Kow of 5.18(2) and a regression-derived equation(3), indicates that n-octane is expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(4) based upon an estimated Henry's Law constant of 3.2 atm-cu m/mole(SRC), derived from its vapor pressure, 41.1 mm Hg(5), and water solubility, 0.66 mg/L(6). Using this Henry's Law constant and an estimation method(4), volatilization half-lives for a model river and model lake are 3 hrs and 4 days, 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 11 months if adsorption is considered(7). According to a classification scheme(8), an estimated BCF of 1200(SRC), from its log Kow(2) and a regression-derived equation(3), suggests the potential for bioconcentration in aquatic organisms is very high(SRC). When evaporation rates are low, biodegradation of n-octane under aerobic conditions may be important in water(SRC). For example, a 49% loss of n-octane occurred within 5 days and completely disappeared within 15 days when 1 mL of crude oil was added to a 100 mL simulated seawater solution inoculated with sediment samples from Fukae of Kobe harbor, Japan and incubated at 20 °C(9). Although complete recovery was reported for the control samples, no account was made of volatilization losses(SRC). In a similar study using a jet fuel mixture and freshwater at 25 °C, a 99% loss of n-octane in sample controls was attributed to evaporation(10).ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), n-octane, which has a vapor pressure of 14.1 mm Hg at 25 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase n-octane 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 44 hrs(SRC), calculated from its rate constant of 8.68X10-12 cu cm/molecule-sec at 25 °C(3). Experimental data also showed that 33.2% of the n-octane fraction in a dark chamber reacted with nitrate radicals to form the corresponding alkyl nitrate(4,5), suggesting nighttime reactions with nitrate radicals may contribute to the atmospheric transformation of n-octane, especially in urban environments(SRC). n-Octane does not contain chromophores that absorb at wavelengths >290 nm(6) and, therefore, is not expected to be susceptible to direct photolysis by sunlight(SRC). |
| Lebensmitteluntersuchungswerte | n-Octane was identified as a volatile component of fried bacon(1), roasted filberts(2), nectarines(3), and beaufort cheese(4). The concn of n-octane in duck meat, duck fat, Cantonese style roasted duck, and Cantonese style roasted duck gravy were 3.87, 18.23, 94.58, and 73.46 ppb on wet basis(5). n-Octane was emitted at a rate of 38 mg/kg of hamburger meat cooked over a natural gas fired grill(6). |
| Unerwünschte Wirkungen | Neurotoxin - Acute solvent syndrome |
| Expositionspfade | The substance can be absorbed into the body by inhalation and by ingestion.inhalation, ingestion, skin and/or eye contactOral (L400)inhalation (L400)dermal (L400) |
| Milk Concentrations | n-Octane was detected in 7 of 12 samples of mothers breast milk from the cities of Bayonne, NJJersey City, NJBridgeville, PAand Baton Rouge, LA(1). |
| Toxizitätsübersicht | Petroleum distillates are central nervous system depressants and cause pulmonary damage. (A600) |
| Berufliche Expositionsstufe (OEB) | A |
| Arbeitsplatzgrenzwert (OEL) | TWA: 75 ppm (350 mg/m3), Ceiling: 385 ppm (1800 mg/m3) [15-minute] |
| Wassergefährdungsklasse (WGK) | 1 |
| Sofort lebensgefährliche Konzentration | 1,000 ppm [10% LEL] |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 1262 |
| Zollcode | 29011000 |
| RTECS-Nr. | RG8400000 |
| R-Sätze (R) | 11-38-50/53-65-67 |
| Toxizität | LDLo intravenous in mouse: 428mg/kg |
| Gefahrensymbole | F,Xn,N |
| Sicherheitshinweise (S) | 9-16-29-33-60-61-62 |
| Gefahrenklasse | 3Aquatic Acute 1Aquatic Chronic 1Asp. Tox. 1Flam. Liq. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | II |
| Lagerklasse | 3 - Flammable liquids |
| Gefahrstoffdaten | 111-65-9(Hazardous Substances Data) |
| Selbstentzündungstemperatur | 428 °F |
Anwendungen & Verwendung
Verwenden
n-Octane occurs in petroleum crackingproducts, gasoline, petroleum ether, andpetroleum naphtha. It is used as a solventand in organic synthesis.