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2-Methyl-1-pentanol
1-Pentanol, 2-methyl- · 2-methylpentan-1-ol · 2-methyl-pentan-1-ol · 2-Methyl-1-pen · sec-amylcarbinol · 2-PROPYLPROPANOL · 2-Methylpentanol · 2-methyl-1-pentano
Identifikatoren & physikalische Daten
| CAS No. | 105-30-6 |
|---|---|
| Summenformel | C6H14O |
| Durchschnittliche Molmasse | 102,17 g/mol |
| Monoisotopische Masse | 102,10446507 g/mol |
| SMILES | CCCC(C)CO |
| InChIKey | PFNHSEQQEPMLNI-UHFFFAOYSA-N |
| PubChem CID | 7745 |
| ChEMBL | CHEMBL1569610 |
| EC No. | 203-285-1 |
| DTXSID | DTXSID9026714 |
| Lokaler Name | 2-Methyl-1-pentanol |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 20,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 7 |
| Formalladung | 0 |
| Komplexität | 35,2 |
| Solvents | Solvents -> Alcohols (<C12) |
| Dichte | 0.8263 @ 20 °C/4 °C0.804 @25 °C0.824 g/mL at 25 °C(lit.) |
| Color/Form | COLORLESS LIQUID |
| Löslichkeit | SOL IN ALCOHOLETHERACETONE0.31% BY WEIGHT IN WATERWater solubility = 6000 mg/L @ 25 °C.5.96g/L(25 ºC) |
| Flammpunkt | 54 °C129 °F (54 °C) (CLOSED CUP)123 °F |
| Siedepunkt | 148 °C @ 760 MM HG130 °C @760 [mm Hg]148 °C(lit.) |
| Dampfdichte | 3.52 (AIR= 1)3.5 (vs air) |
| Dampfdruck | 1.92 [mmHg]Vapor pressure = 1.1 mm Hg @ 20 °C1.92 mm Hg @ 25 °C /from experimentally-derived coefficients/1.5 mm Hg ( 20 °C) |
| Brechungsindex | INDEX OF REFRACTION: 1.4182 @ 20 °C/DSADTLER REFERENCE NUMBER: 10607 (IR, PRISM)n20/D 1.418(lit.) |
| Physical Description | Colorless liquid[HSDB] |
| Selbstentzündungstemperatur | 590 °F (310 °C) |
| Other Experimental Properties | Liquid Molar Volume = 0.1235 cu m/kmol |
| Schmelzpunkt | -48.42°C (estimate) |
| Lagerbedingungen | 2-8°C |
| pKa (Säurekonstante) | 15.05±0.10(Predicted) |
| Aggregatzustand | Liquid |
| Farbe | Colorless to Almost colorless |
| Explosionsgrenze | 9.6% |
| Spezifische Wärmekapazität | Cp(liquid): 2.43 J/(g·K), at 25℃ |
| BRN | 1718974 |
| Henry-Konstante | 4.6×10-1 mol/(m3Pa) at 25℃, Plyasunov and Shock (2000) |
| InChI | 1S/C6H14O/c1-3-4-6(2)5-7/h6-7H,3-5H2,1-2H3 |
| InChIKey | PFNHSEQQEPMLNI-UHFFFAOYSA-N |
| SMILES | CCCC(C)CO |
| LogP (Verteilungskoeffizient) | 1.702 (est) |
| CAS Datenbank | 105-30-6(CAS DataBase Reference) |
| EPA chemische Informationen | 2-Methyl-1-pentanol (105-30-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH226 (54.1%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 74 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 1-Pentanol, 2-methyl-2-methyl-1-pentanol: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
| Brandpotenzial | COMBUSTIBLE |
| Gefahrenübersicht | A skin, eye, nose, and throat irritant[CHEMINFO] An irritantMay cause serious injury to eyes[MSDSonline] |
| DOT Emergency Guidelines | /GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ 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 confined areas (sewers, basements, tanks). Vapor explosion hazard indoors, outdoors or in sewers. Those substances designated with "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. /Hexanols//GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Health: May cause toxic effects if inhaled or absorbed through skin. Inhalation or contact with material may irritate or burn skin and eyes. Fire will produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control or dilution water may cause pollution. /Hexanols//GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ 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. /Hexanols//GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Structural firefighters' protective clothing will only provide limited protection. /Hexanols/For more DOT Emergency Guidelines (Complete) data for 2-METHYL-1-PENTANOL (8 total), please visit the HSDB record page. |
| NFPA Hazard Classification | 0 - Materials that, under emergency conditions, would offer no hazard beyond that of ordinary combustible materials.2 - Materials that must be moderately heated or exposed to relatively high ambient temperatures before ignition can occur. Materials would not under normal conditions form hazardous atmospheres with air, but under high ambient temperatures or under moderate heating could release vapor in sufficient quantities to produce hazardous atmospheres with air.0 - Materials that in themselves are normally stable, even under fire conditions. |
| Hazard Classes and Categories | Flam. Liq. 3 (54.1%) |
| Shipment Methods and Regulations | No person may /transport,/ offer or accept a hazardous material for transportation in commerce unless that person is registered in conformance ... and the hazardous material is properly classed, described, packaged, marked, labeled, and in condition for shipment as required or authorized by ... /the hazardous materials regulations (49 CFR 171-177)./The International Air Transport Association (IATA) Dangerous Goods Regulations are published by the IATA Dangerous Goods Board pursuant to IATA Resolutions 618 and 619 and constitute a manual of industry carrier regulations to be followed by all IATA Member airlines when transporting hazardous materials.The International Maritime Dangerous Goods Code lays down basic principles for transporting hazardous chemicals. Detailed recommendations for individual substances and a number of recommendations for good practice are included in the classes dealing with such substances. A general index of technical names has also been compiled. This index should always be consulted when attempting to locate the appropriate procedures to be used when shipping any substance or article. |
| Lower Explosive Limit (LEL) | 11000 [ppm] |
| Shipping Name/ Number DOT/UN/NA/IMO | UN 2053Methyl amyl alcoholIMO 3.3 |
| Lagerbedingungen | MATERIALS WHICH ARE TOXIC AS STORED OR WHICH CAN DECOMPOSE INTO TOXIC COMPONENTS...SHOULD BE STORED IN A COOL WELL VENTILATED PLACE, OUT OF DIRECT RAYS OF THE SUN, AWAY FROM AREAS OF HIGH FIRE HAZARD, AND SHOULD BE PERIODICALLY INSPECTED... INCOMPATIBLE MATERIALS SHOULD BE ISOLATED... |
| Entsorgungsverfahren | SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices. |
| Protective Action Criteria (PAC) | 4.2 [mg/m3]47 [mg/m3]280 [mg/m3] |
| Umweltverhalten | TERRESTRIAL FATE: Based on a recommended classification scheme(1), an estimated Koc value of 37(SRC), determined from a measured water solubility(2) and a recommended regression-derived equation(3), indicates that 2-methyl-1-pentanol will have very high mobility in soil(SRC). Biodegradation of this compound should be an important fate process(SRC). 2-Methyl-1-pentanol, at 2.0 mg of carbon/L, was inoculated with domestic sewage18, 55, 62 and 54% of the theorectical BOD was produced on day 2, 5, 20, and 30, respectively(4). Volatilization of 2-methyl-1-pentanol may be important from moist soil surfaces(SRC) given an estimated Henry's Law constant of 4.3X10-5 atm-cu m/mole(2,5,SRC), and from dry soil surfaces(SRC) based on a vapor pressure of 1.92 mm Hg at 25 °C, determined from experimentally-derived coefficients(5,SRC).AQUATIC FATE: Based on a recommended classification scheme(1), an estimated Koc value of 37(SRC), determined from a measured water solubility(2) and a recommended regression-derived equation(3), indicates that 2-methyl-1-pentanol will not adsorb to suspended solids and sediment(SRC) in the water. Biodegradation of this compound should be an important fate process(SRC). 2-Methyl-1-pentanol, at 2.0 mg of carbon/L, was inoculated with domestic sewage18, 55, 62 and 54% of the theorectical BOD was produced on day 2, 5, 20, and 30, respectively(4). 2-Methyl-1-pentanol should volatilize from water surfaces based on an estimated Henry's Law constant of 4.3X10-5 atm-cu m/mole(SRC), calculated from experimental values for water solubility(2) and vapor pressure(5). Estimated half-lives for a model river and model lake are 1 and 10 days, respectively(3,SRC). An estimated BCF value of 5(3,SRC), calculated from the water solubility(2), suggests that 2-methyl-1-pentanol will not bioconcentrate in aquatic organisms(SRC), according to a recommended classification scheme(6).ATMOSPHERIC FATE: According to a suggested classification scheme(1), a vapor pressure of 1.92 mm Hg at 25 °C(SRC), determined from experimentally-derived coefficients(2), indicates that 2-methyl-1-pentanol will mainly exist in the vapor phase in the ambient atmosphere. Vapor-phase 2-methyl-1-pentanol 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 about 1 day(3,SRC). |
| Unerwünschte Wirkungen | Neurotoxin - Acute solvent syndrome |
| Effluent Concentrations | 2-Methyl-1-pentanol was detected in 1 of 7 mixed household waste air samples and in 0 of 4 biodegradable waste air samples at unreported concentrations (at least 3 times the concentration found in control air samples)(1). |
| Soil Adsorption/Mobility | The Koc of 2-methyl-1-pentanol is estimated as approximately 37(SRC), using a measured water solubility of 6000 mg/L(1) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that 2-methyl-1-pentanol has very high mobility in soil(SRC). |
| Artificial Pollution Sources | 2-Methyl-1-pentanol's production and use as a solvent extender and solution viscosity reducer(1) may result in its release to the environment through various waste streams(SRC). |
| Environmental Biodegradation | 2-Methyl-1-pentanol, at 2.0 mg of carbon/L, was inoculated with domestic sewage and the BOD measured18, 55, 62 and 54% of the theorectical BOD was produced on day 2, 5, 20, and 30, respectively, indicating that this compound is readily degraded(1). |
| Environmental Bioconcentration | An estimated BCF value of 5 was calculated for 2-methyl-1-pentanol(SRC), using a measured water solubility of 6000 mg/L(1) and a recommended regression-derived equation(2). According to a recommended classification scheme(3), this BCF value suggests that bioconcentration in aquatic organisms will not be an important fate process(SRC). |
| Volatilization from Water/Soil | The Henry's Law constant for 2-methyl-1-pentanol is estimated as 4.3X10-5 atm-cu m/mole(SRC) from its experimental values for vapor pressure, 1.92 mm Hg at 25 °C(1), and water solubility, 6000 mg/L at 25 °C(2). This value indicates that 2-methyl-1-pentanol will volatilize from water surfaces(3,SRC). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec) is estimated as approximately 24 hours(3,SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is estimated as approximately 10 days(3,SRC). 2-Methyl-1-pentanol's vapor pressure(1) and Henry's Law constant(1,2,SRC) indicate that volatilization from dry and moist soil surfaces may occur(SRC). |
| Non-Human Toxicity Excerpts | /The most severe injuries rated 10/. 2-Methylpentanol-1 rated 8 on rabbit eyes.Rated 8 for eye irritation /From table/Rated 1 for skin irritation /From table/Maximum inhalation exposure of saturated vapor with no mortality = 8 hours /Mixed primary isomers |
| Environmental Abiotic Degradation | The rate constant for the vapor-phase reaction of 2-methyl-1-pentanol with photochemically produced hydroxyl radicals has been estimated as 10X10-12 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1,SRC). This corresponds to an atmospheric half-life of about 1 day at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1,SRC). |
| Probable Routes of Human Exposure | NIOSH (NOES Survey 1981-1983) has statistically estimated that 7513 workers are potentially exposed to 2-methyl-1-pentanol in the USA(1). Occupational exposure to 2-methyl-1-pentanol may occur through respiratory an dermal routes(SRC). |
| Environmental Fate/Exposure Summary | 2-Methyl-1-pentanol's production and use as a solvent extender and solution viscosity reducer may result in its release to the environment through various waste streams. If released to the atmosphere, 2-methyl-1-pentanol will exist mainly in the vapor phase based on an experimental vapor pressure of 1.92 mm Hg at 25 °C. Vapor-phase 2-methyl-1-pentanol is degraded in the atmosphere by reaction with photochemically produced hydroxyl radicals with an estimated half-life of about 1.3 days. 2-Methyl-1-pentanol is expected to have very high mobility in soil based on an estimated Koc value of 37. With a water solubility of 6000 mg/L, this compound, under some environmental conditions, may leach in soil. Volatilization from dry soil surfaces may occur. Limited data indicate that 2-methyl-1-pentanol may readily biodegrade in both soil and water. 2-Methyl-1-pentanol, at 2.0 mg of carbon/L, was inoculated with domestic sewage18, 55, 62, 54% of the theoretical BOD was reached by day 2, 5, 20, and 30, respectively. 2-Methyl-1-pentanol may volatilize from water surfaces given an estimated Henry's Law constant of 4.3X10-5 atm-cu m/mole. Estimated half-lives for a model river and model lake are 1 and 10 days, respectively. Bioconcentration in aquatic organisms is not expected based on an estimated BCF value of 5. Exposure to 2-methyl-1-pentanol may occur occupationally during its production or use in the manufacture of other products. (SRC) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 1987 3/PG 3 |
| Zollcode | 2905.14.5010 |
| RTECS-Nr. | SA7175000 |
| R-Sätze (R) | 10-22 |
| Toxizität | LD50 orl-rat: 1410 mg/kg AMIHBC 10,61,54 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 24/25 |
| Gefahrenklasse | 3.2Acute Tox. 4 OralFlam. Liq. 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 3 - Flammable liquids |
| Gefahrstoffdaten | 105-30-6(Hazardous Substances Data) |
Anwendungen & Verwendung
Verwenden
Solvent, intermediate.