基本情報
- 標準SMILES
CCSCCO- InChIKey
LNRIEBFNWGMXKP-UHFFFAOYSA-N- 分子式
- C4H10OS
- 平均分子量
- 106.19 g/mol
- 単同位体質量
- 106.04523594
名称と識別子
- 優先名称
- 2-(Ethylthio)ethanol
- IUPAC
- 2-ethylsulfanylethanol
- 現地名
- 2-(エチルチオ)エタノール
- 英語名
- Ethyl 2-hydroxyethyl sulfide
- 分子式
- C4H10OS
- 分子量
- 106.19
名称と別名
名称をさらに表示
データベース識別子
- CAS
110-77-0- PubChem CID
- 8075
- DTXSID
DTXSID3059393- UNII
- 6091RQ1378
- EC Number
- 203-802-0
- Nikkaji
- J53.964C
物性
構造計算による物性
- XLogP
- 0.6
- 極性表面積
- 45.5 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 2
- 回転可能結合数
- 3
- 重原子数
- 6
- 形式電荷
- 0
- 複雑度
- 23.5
実験および物理化学的性質
Density
1.0166 at 20 °C/4 °C
1.015-1.023 (20 °C)
Solubility
Sol in ether, other org solvents
Soluble in ethanol, very sol in acetone
Practically insoluble or insoluble in water
Soluble (in ethanol)
Boiling Point
184.5 °C
Boiling point at 28 mm Hg = 99 °C
180-184 °C
Refractive Index
Index of refraction: 1.4867 at 20 °C/D
1.482-1.489
Physical Description
Pale straw-colored liquid; [HSDB] Colorless liquid with an unpleasant odor; [Alfa Aesar MSDS]
Clear colourless to yellow liquid; Powerful meat-like aroma
物理化学的性質
- 融点
- -100 °C · -100°C
- 沸点
- 180 · 180-184 °C
- 比重(密度)
- 1.02 · 1.02
- 蒸気圧
- 37 Pa · 37Pa at 25℃
- FEMA
- 4562 · 4562 | ETHYL 2-HYDROXYETHYL SULFIDE
- 屈折率
- 1.4859 · 1.4859-1.4879
- 闪点
- 110 °C · >110°C
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- Chloroform, Ethyl Acetate (Slightly)
- 酸解離定数(Pka)
- 14.49 · 14.49±0.10(Predicted)
- 外見
- 液体
- 色
- 無色透明~黄色
- 比重
- 1.02 · 1.020
- 臭い (Odor)
- 肉の味
- 水溶解度
- 70 g/L · 70g/L at 25℃
- Merck
- 14 · 14,3857
- JECFA Number
- 1912 · 1912
- BRN
- 1731373 · 1731373
- Henry's Law Constant
- 1.9 · 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
- 0.7 at · 0.7 at 25℃
- CAS データベース
- 110 · 110-77-0(CAS DataBase Reference)
- EPAの化学物質情報
- 2 · Ethanol, 2-(ethylthio)- (110-77-0)
化学的性質
化学的特性clear colorless to yellow liquid
安全と法規制
GHS分類
GHS Classification
Danger
H314 (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.
危険有害性情報
Regulatory Information
Chemical: Ethanol, 2-(ethylthio)-
Status: Active Update: 13-06-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/12425
Hazards Summary
A skin and severe eye irritant; No evidence of developmental toxicity; Emergency treatment: Irritants; [HSDB] A severe skin and eye irritant; [RTECS] A corrosive substance that can cause injury to the skin, eyes, and respiratory tract; Inhalation may cause chemical pneumonitis; [Alfa Aesar MSDS]
DOT Emergency Guidelines
/GUIDE 154: SUBSTANCES - TOXIC AND/OR CORROSIVE (NON-COMBUSTIBLE)/ Health: TOXIC; inhalation, 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 ONLY; it 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.
安全と保護具
Storage Conditions
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.
Disposal Methods
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 quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and 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: Neoprene
Respiratory 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.
毒性情報
Environmental Fate
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).
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 irritation; symptoms 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 radicals; the 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)
安全データ
- wgk
- WGK 2 water endangering
- tsca
- TSCA listed
- rtecs
- KL1225000
- ridadr
- 1760
- 毒性
- LD50 orally in Rabbit: 5000 mg/kg
- hs_code
- 29309099
- risk_code
- 36/38-34
- 化審法
- (2)-2452
- 消防法
- 危-4-3-III
- hazard_code
- Xi,C
- safety_code
- 24/25-45-36/37/39-28-27-26
- hazard_class
- 8
- packing_group
- III
- Hazard Classifications
- Eye Dam. 1
- ストレージクラス
- 10 - Combustible liquids
- 有毒物質データの
- 110-77-0(Hazardous Substances Data)
化学と産業
用途と製造
Uses
Used to make pesticides, lubricating and cutting oil additives, flotation agents, and plasticizers; Also used in food flavoring in Japan; [HSDB]
Intermediate for pesticides, lubricating and cutting oil additives, flotation agents, plasticizers
IN SYNTHESIS
CHEM INT FOR PESTICIDES, EG, DISULFOTON
CHEM INT FOR LUBRICATING & CUTTING OIL ADDITIVES
For more Uses (Complete) data for 2-(ETHYLTHIO)ETHANOL (6 total), please visit the HSDB record page.
U.S. Exports
(1979) No Data
(1981) No Data
U.S. Imports
(1979) No Data
(1981) No Data
U.S. Production
(1978) MORE THAN 4.54X10+8 G (EST CONSUMPTION)
(1982) PROBABLY GREATER THAN 2.27X10+6 GRAMS
Methods of Manufacturing
Preparation from 2-chloroethanol and ethyl mercaptan; ... from 2-thioethaanol and diethyl sulfate.
REACTION OF 2-CHLOROETHANOL WITH ETHYL MERCAPTAN
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
応用分野
使用Organic intermediate (pesticides, plasticizers, etc.).
上流・下流製品情報
上流原料
下流製品
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