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2-(Ethylthio)ethanol
2-(ETHYLTHIO)ETHANOL · ETHYLTHIOETHANOL · β-Hydroxyethylethyl sulfide · -Ethylmercaptoether · 2-(ethylthio)-ethano · Hydroxy ethyl sulfide · beta-Ethylthioethanol · Tinidazole Impurity F
Identifikatoren & physikalische Daten
| CAS No. | 110-77-0 |
|---|---|
| Summenformel | C4H10OS |
| Durchschnittliche Molmasse | 106,19 g/mol |
| Monoisotopische Masse | 106,04523594 g/mol |
| SMILES | CCSCCO |
| InChIKey | LNRIEBFNWGMXKP-UHFFFAOYSA-N |
| PubChem CID | 8075 |
| EC No. | 203-802-0 |
| DTXSID | DTXSID3059393 |
| Lokaler Name | 2-(Ethylthio)ethanol |
Chemische & physikalische Eigenschaften
| XLogP | 0,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 45,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 6 |
| Formalladung | 0 |
| Komplexität | 23,5 |
| Stoffklassen | Other Classes -> Sulfur Compounds (Alcohols) |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 1.0166 at 20 °C/4 °C1.015-1.023 (20 °C) |
| Color/Form | Pale straw liquid |
| Löslichkeit | Sol in ether, other org solventsSoluble in ethanol, very sol in acetonePractically insoluble or insoluble in waterSoluble (in ethanol)Chloroform, Ethyl Acetate (Slightly)70g/L at 25℃ |
| Siedepunkt | 184.5 °CBoiling point at 28 mm Hg = 99 °C180-184 °C |
| Schmelzpunkt | -100 °C-100°C |
| Dampfdruck | 0.19 [mmHg]37Pa at 25℃ |
| Brechungsindex | Index of refraction: 1.4867 at 20 °C/D1.482-1.4891.4859-1.4879 |
| Physical Description | Pale straw-colored liquid[HSDB] Colorless liquid with an unpleasant odor[Alfa Aesar MSDS]Clear colourless to yellow liquidPowerful meat-like aroma |
| Other Experimental Properties | Distillation range 180-184 °C |
| FEMA | 4562 | ETHYL 2-HYDROXYETHYL SULFIDE |
| Flammpunkt | >110°C |
| Lagerbedingungen | Store below +30°C. |
| pKa (Säurekonstante) | 14.49±0.10(Predicted) |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless to yellow |
| Wichte | 1.020 |
| Geruch | meaty |
| Merck | 14,3857 |
| JECFA Number | 1912 |
| BRN | 1731373 |
| Henry-Konstante | 1.9×102 mol/(m3Pa) at 25℃, HSDB (2015) |
| InChI | 1S/C4H10OS/c1-2-6-4-3-5/h5H,2-4H2,1H3 |
| InChIKey | LNRIEBFNWGMXKP-UHFFFAOYSA-N |
| SMILES | S(CCO)CC |
| LogP (Verteilungskoeffizient) | 0.7 at 25℃ |
| CAS Datenbank | 110-77-0(CAS DataBase Reference) |
| EPA chemische Informationen | Ethanol, 2-(ethylthio)- (110-77-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH314 (95.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Ethanol, 2-(ethylthio)-Status: Active Update: 13-06-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/12425 |
| Gefahrenübersicht | A skin and severe eye irritantNo evidence of developmental toxicityEmergency treatment: Irritants[HSDB] A severe skin and eye irritant[RTECS] A corrosive substance that can cause injury to the skin, eyes, and respiratory tractInhalation may cause chemical pneumonitis[Alfa Aesar MSDS] |
| DOT Emergency Guidelines | /GUIDE 154: SUBSTANCES - TOXIC AND/OR CORROSIVE (NON-COMBUSTIBLE)/ Health: TOXICinhalation, ingestion, or skin contact with material may cause severe injury or death. Contact with molten substance may cause severe burns to skin and eyes. Avoid any skin contact. Effects of contact or inhalation may be delayed. Fire may produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause pollution. /Corrosive liquid, NOS (2-(Ethylthio)ethanol)//GUIDE 154: SUBSTANCES - TOXIC AND/OR CORROSIVE (NON-COMBUSTIBLE)/ Fire or Explosion: Non-combustible, substance itself does not burn but may decompose upon heating to produce corrosive and/or toxic fumes. Some are oxidizers and may ignite combustibles (wood, paper, oil, clothing, etc.). Contact with metals may evolve flammable hydrogen gas. Containers may explode when heated. /Corrosive liquid, NOS (2-(Ethylthio)ethanol)//GUIDE 154: SUBSTANCES - TOXIC AND/OR CORROSIVE (NON-COMBUSTIBLE)/ Public Safety: CALL Emergency Response Telephone Number ... . As an immediate precautionary measure, isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids. Keep unauthorized personnel away. Stay upwind. Keep out of low areas. Ventilate enclosed areas. /Corrosive liquid, NOS (2-(Ethylthio)ethanol)//GUIDE 154: SUBSTANCES - TOXIC AND/OR CORROSIVE (NON-COMBUSTIBLE)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Wear chemical protective clothing that is specifically recommended by the manufacturer. It may provide little or no thermal protection. Structural firefighters' protective clothing provides limited protection in fire situations ONLYit is not effective in spill situations where direct contact with the substance is possible. /Corrosive liquid, NOS (2-(Ethylthio)ethanol)/For more DOT Emergency Guidelines (Complete) data for 2-(ETHYLTHIO)ETHANOL (8 total), please visit the HSDB record page. |
| Other Hazardous Reactions | Electrostatic charge may accumulate and create a hazardous condition when handling this material. To minimize this hazard, bonding and grounding may be necessary but may not, by themselves, be sufficient. Review all operations, which have the potential of generating an accumulation of electrostatic charge and/or a flammable atmosphere (including tank and container filling, splash filling, tank cleaning, sampling, gauging, switch loading, filtering, mixing, agitation, and vacuum truck operations) and use appropriate mitigating procedures.Liquid evaporates and forms vapor (fumes) that can catch fire and burn with explosive force. Invisible vapor spreads easily and can be set on fire by many sources such as pilot lights, welding equipment, and electrical motors and switches. Fire hazard is greater as liquid temperature rises above 85F. |
| Hazard Classes and Categories | Skin Corr. 1B (95.7%) |
| Lagerbedingungen | DO NOT USE OR STORE near heat, sparks or open flames. USE AND STORE ONLY IN WELL VENTILATED AREA. Keep container closed when not in use. ... Empty containers retain product residue (solid, liquid, and/or vapor) and can be dangerous. Do not pressurize, cut, weld, braze, solder, drill, grind, or expose such containers to heat, flame, sparks, static electricity, or other sources of ignition. They may explode and cause injury or death. Empty containers should be completely drained, properly closed, and promptly returned to a drum reconditioner, or disposed of properly. |
| 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. |
| Personal Protective Equipment (PPE) | Eye/Face Protection: Wear eye protection such as safety glasses, chemical goggles, or faceshields if engineering controls or work practices are not adequate to prevent eye contact.Skin Protection: Wear impervious protective clothing to prevent skin contact. Selection of protective clothing may include gloves, apron, boots, and complete facial protection depending on operations conducted. Users should determine acceptable performance characteristics of protective clothing. Consider physical requirements and other substances present when selecting protective clothing. Suggested materials for protective gloves include: NeopreneRespiratory Protection: If exposure is anticipated to be greater than applicable exposure limits, wear a NIOSH approved respirator that provides adequate protection from measured concentrations of this material. Use the following elements for air-purifying respirators: Full-Face Air-Purifying Respirator for Acid Gases and Organic Vapors Use a positive pressure, air-supplying respirator if there is potential for uncontrolled release, exposure levels are not known, or other circumstances where air-purifying respirators may not provide adequate protection. |
| Ökotoxizitätswerte | EC50Species: Daphnia magna (Water flea)Conditions: freshwaterNRConcentration: 29600 ug/L for 24 hrEffect: intoxication, immobile /formulated product/ |
| Umweltverhalten | TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 4.5(SRC), determined from a structure estimation method(2), indicates that 2-(ethylthio)ethanol is expected to have very high mobility in soil(SRC). Volatilization of 2-(ethylthio)ethanol from moist soil surfaces is not expected to be an important fate process(SRC) given an estimated Henry's Law constant of 5.1X10-8 atm-cu m/mole(SRC), using a fragment constant estimation method(3). 2-(Ethylthio)ethanol is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 1.9X10-1 mm Hg(SRC), determined from a fragment constant method(4). Biodegradation data were not available(SRC, 2006).AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 4.5(SRC), determined from a structure estimation method(2), indicates that 2-(ethylthio)ethanol is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is not expected(3) based upon an estimated Henry's Law constant of 5.1X10-8 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). According to a classification scheme(5), an estimated BCF of 3.2(SRC), from an estimated log Kow of 0.44(6) and a regression-derived equation(7), suggests the potential for bioconcentration in aquatic organisms is low(SRC). Biodegradation data were not available(SRC, 2006).ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 2-(ethylthio)ethanol, which has an estimated vapor pressure of 1.9X10-1 mm Hg at 25 °C(SRC), determined from a fragment constant method(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase 2-(ethylthio)ethanol 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 7.2 days(SRC), calculated from its rate constant of 2.2X10-11 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(3). 2-(Ethylthio)ethanol does not contain chromophores that absorb at wavelengths >290 nm and therefore is not expected to be susceptible to direct photolysis by sunlight(4). |
| Unerwünschte Wirkungen | Dermatotoxin - Skin burns. |
| Soil Adsorption/Mobility | Using a structure estimation method based on molecular connectivity indices(1), the Koc of 2-(ethylthio)ethanol can be estimated to be 4.5(SRC). According to a classification scheme(2), this estimated Koc value suggests that 2-(ethylthio)ethanol is expected to have very high mobility in soil. |
| Human Toxicity Excerpts | /SIGNS AND SYMPTOMS/ Eye: Contact with the eyes causes severe irritationsymptoms may include pain, tearing, reddening, swelling and impaired vision ... ./SIGNS AND SYMPTOMS/ Skin: According to a manufacturer, this material may be irritating to the skin. ... Symptoms may include pain, itching, discoloration, swelling, and blistering./SIGNS AND SYMPTOMS/ ... Symptoms may include nausea, vomiting and diarrhea. |
| Artificial Pollution Sources | 2-(Ethylthio)ethanol's production and use as an intermediate in the production of pesticides, lubricating and cutting oil additives, flotation agents, plasticizers(1) may result in its release to the environment through various waste streams(SRC). |
| Environmental Bioconcentration | An estimated BCF of 3.2 was calculated for 2-(ethylthio)ethanol(SRC), using an estimated log Kow of 0.44(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is low (SRC), provided the compound is not metabolized by the organism(SRC). |
| Volatilization from Water/Soil | The Henry's Law constant for 2-(ethylthio)ethanol is estimated as 5.1x10-8 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that 2-(ethylthio)ethanol is expected to be essentially nonvolatile from water surfaces(2). 2-(Ethylthio)ethanol's Henry's Law constant indicates that volatilization from moist soil surfaces is not expected to occur(SRC). 2-(Ethylthio)ethanol is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 1.9X10-1 mm Hg(SRC), determined from a fragment constant method(3). |
| Non-Human Toxicity Excerpts | /LABORATORY ANIMALS: Developmental or Reproductive Toxicity/ Ethylthioethanol was evaluated for developmental toxicity in a proposed new short-term in vivo animal bioassay. In this assay, pregnant mice are dosed with the test agent in mid-pregnancy and allowed to go to term. Observations are then made on litter size as well as the birth weight, neonatal growth, and survival of pups as indicators of developmental toxicity. Fifty pregnant CD-1 mice were given 1200 mg/kg/day in corn oil by gavage on days 6-13 of gestation and were allowed to deliver. No toxic effects in the treated dams or in their offspring were observed. |
| Environmental Abiotic Degradation | The rate constant for the vapor-phase reaction of 2-(ethylthio)ethanol with photochemically-produced hydroxyl radicals has been estimated as 2.2X10-11 cu cm/molec-sec at 25 °C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half-life of about 7.2 days at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1). 2-(Ethylthio)ethanol is not expected to undergo hydrolysis in the environment due to the lack of functional groups that hydrolyze under environmental conditions(2). 2-(Ethylthio)ethanol does not contain chromophores that absorb at wavelengths >290 nm and therefore is not expected to be susceptible to direct photolysis by sunlight(2). |
| Probable Routes of Human Exposure | NIOSH (NOES Survey 1981-1983) has statistically estimated that 1,822 workers (272 of these are female) are potentially exposed to 2-(ethylthio)ethanol in the US(1). Occupational exposure to 2-(ethylthio)ethanol may occur through inhalation and dermal contact with this compound at workplaces where 2-(ethylthio)ethanol is produced or used(SRC). |
| Environmental Fate/Exposure Summary | 2-(Ethylthio)ethanol's production and use as an intermediate in the production of pesticides, lubricating and cutting oil additives, flotation agents, plasticizers may result in its release to the environment through various waste streams. If released to air, an estimated vapor pressure of 1.9X10-1 mm Hg at 25 °C indicates 2-(ethylthio)ethanol will exist solely as a vapor in the atmosphere. Vapor-phase 2-(ethylthio)ethanol will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicalsthe half-life for this reaction in air is estimated to be 2.2X10-11 cu cm/molec-sec. 2-(Ethylthio)ethanol does not contain chromophores that absorb at wavelengths >290 nm and therefore is not expected to be susceptible to direct photolysis by sunlight. If released to soil, 2-(ethylthio)ethanol is expected to have very high mobility based upon an estimated Koc of 4.5. Volatilization from moist soil surfaces is not expected to be an important fate process based upon an estimated Henry's Law constant of 5.1X10-8 atm-cu m/mole. Biodegradation data were not available. If released into water, 2-(ethylthio)ethanol is not expected to adsorb to suspended solids and sediment based upon the estimated Koc. Volatilization from water surfaces is not expected to be an important fate process based upon this compound's estimated Henry's Law constant. An estimated BCF of 3.2 suggests the potential for bioconcentration in aquatic organisms is low. Hydrolysis is not expected to be an important environmental fate process since this compound lacks functional groups that hydrolyze under environmental conditions. Occupational exposure to 2-(ethylthio)ethanol may occur through inhalation and dermal contact with this compound at workplaces where 2-(ethylthio)ethanol is produced or used. (SRC) |
| Wassergefährdungsklasse (WGK) | WGK 2 water endangering |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 1760 |
| Zollcode | 29309099 |
| RTECS-Nr. | KL1225000 |
| R-Sätze (R) | 36/38-34 |
| Toxizität | LD50 orally in Rabbit: 5000 mg/kg |
| Gefahrensymbole | Xi,C |
| Sicherheitshinweise (S) | 24/25-45-36/37/39-28-27-26 |
| Gefahrenklasse | 8Eye Dam. 1 |
| Verpackungsgruppe | III |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrstoffdaten | 110-77-0(Hazardous Substances Data) |
Anwendungen & Verwendung
Verwenden
Organic intermediate (pesticides, plasticizers, etc.).