기본 정보
- 표준 SMILES
CCSCC- InChIKey
LJSQFQKUNVCTIA-UHFFFAOYSA-N- 분자식
- C4H10S
- 평균 분자량
- 90.19 g/mol
- 단동위원소 질량
- 90.05032132
개요
Diethyl sulfide appears as a colorless oily liquid with a garlic-like odor. Less dense than water. Vapors heavier than air. May irritate skin and eyes. Used to make other chemicals.
이름 및 식별자
- 우선 이름
- Ethyl sulfide
- IUPAC
- ethylsulfanylethane
- 현지명
- 에틸설페이트
- 영어명
- Diethyl sulfide
- 분자식
- C4H10S
- 분자량
- 90.19
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
352-93-2- PubChem CID
- 9609
- DTXSID
DTXSID5027146- ChEMBL
CHEMBL117181- ChEBI
CHEBI:27710- UNII
- 9191Y76OTC
- EC Number
- 206-526-9
- Nikkaji
- J2.577A
물성
구조 계산 물성
- XLogP
- 1.9
- 극성 표면적
- 25.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 5
- 형식 전하
- 0
- 복잡도
- 11.1
실험 및 물리화학적 성질
Chemical Classes
Other Classes -> Sulfur Compounds
Flammable agents - 3rd degree
LogP
log Kow = 1.95
1.95
1.95
Odor
Garlic-like odor
Ethereal odor
Density
0.8362 g/cu cm at 20 °C
0.836-0.841
Color/Form
Liquid
Colorless, oily liquid
Solubility
Soluble in ethanol, diethyl ether; slightly soluble in carbon tetrachloride.
Soluble in oxygenated solvents.
Miscible with alcohol, ether
In water, 3130 mg/L at 25 °C
3.13 mg/mL at 20 °C
insoluble in water; miscible in alcohol and oil
Flash Point
-6.7 °C
-10 °C (14 °F) closed cup
Boiling Point
92.1 °C
90.00 to 93.00 °C. @ 760.00 mm Hg
92 °C
물리화학적 성질
- 녹는점
- 100 °C · −100 °C(lit.)
- 끓는 점
- 90 · 90-92 °C(lit.)
- 밀도
- 0.837 g/mL · 0.837 g/mL at 25 °C(lit.)
- 증기압
- 105 mm · 105 mm Hg ( 37.7 °C)
- 굴절률
- 20 · n20/D 1.442(lit.)
- FEMA
- 3825 · 3825 | DIETHYL SULFIDE
- 인화점
- 15 °F · 15 °F
- 용해도
- 2 O: · H2O: 불용성
- 물리적 상태
- 액체
- Specific Gravity
- 0.837 · 0.837
- 색상
- 무색 내지 거의 무색
- 냄새
- 미묘한 유황
- 냄새 유형
- 유황의
- 생물학적 소스
- synthetic
- Odor Threshold
- 0.000033 ppm · 0.000033ppm
- 수용성
- 알코올, 에탄올, 에테르와 섞입니다. 사염화탄소와 약간 섞임. 물과 섞이지 않습니다.
- 비열
- 1.9 J/ · Cp(liquid): 1.9 J/(g·K); Cp(gas): 1.3 J/(g·K), at 25℃
- JECFA Number
- 454 · 454
- Merck
- 14 · 14,3854
- BRN
- 1696909 · 1696909
- Henry's Law Constant
- 3.5 · 3.5×10-3 mol/(m3Pa) at 25℃, Burkholder et al. (2019)
- Dielectric constant
- 7.2 · 7.2(20℃)
- 안정성
- 안정적인. 가연성이 높습니다. 강한 산화제와 호환되지 않습니다.
- 주요 응용
- 청소용품화장품음식 및 음료개인 위생 관리
- InChI
- 1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3
- InChIKey
- LJSQFQKUNVCTIA-UHFFFAOYSA-N
- SMILES
- CCSCC
- LogP
- 1.95 at · 1.95 at 20℃
- NIST
- Diethyl sulfide(352-93-2)
- EPA
- Diethyl sulfide (352-93-2)
화학적 성질
Diethyl sulfide is a colourless to pale yellow liquid with an ether-like aroma. Its boiling point is 92°C. It is insoluble in water but soluble in ethanol and oils.
안전 및 규제
GHS 분류
GHS Classification
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1476 reports by companies from 7 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Ethane, 1,1'-thiobis-
Ethane, 1,1'-thiobis- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Ethane, 1,1'-thiobis- 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: 19-11-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/11953
Ethane, 1,1'-thiobis-: HSNO Approval: HSR001126 Approved with controls
The 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.)
Fire Hazards
Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.
Health Hazards
Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
· May cause toxic effects if inhaled or absorbed through skin.
Reactivity Profile
Organosulfides, such as DIETHYL SULFIDE, are incompatible with acids, diazo and azo compounds, halocarbons, isocyanates, aldehydes, alkali metals, nitrides, hydrides, and other strong reducing agents. Reactions with these materials generate heat and in many cases hydrogen gas. Many of these compounds may liberate hydrogen sulfide upon decomposition or reaction with an acid.
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 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.
/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.
/GUIDE 129: FLAMMABLE LIQUIDS (Polar/Water-Miscible/Noxious)/ Public Safety: CALL Emergency Response Telephone Number on Shipping Paper first. If Shipping Paper not available or no answer, refer to appropriate telephone number listed on the inside back cover. 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.
/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.
For more DOT Emergency Guidelines (Complete) data for 1,1'-Thiobisethane (8 total), please visit the HSDB record page.
DOT Hazard Classification
Diethyl sulfide
UN2375
Class 3 Flammable and combustible liquid (49 eCFR § 173.120)
PG II: the degree of danger presented by the material is medium
안전 및 보호
Accidental Release Measures
· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.
· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.
First Aid
Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
General First Aid:
Fire Fighting Procedures
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 spray; solid streams of water may be ineffective. Cool all affected containers with flooding quantities of water.
To fight fire, use water spray or mist, dry chemical, carbon dioxide, foam.
Wear self contained breathing apparatus for fire fighting if necessary.
Cleanup Methods
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.
Use personal protective equipment. Avoid breathing vapors, mist or gas. Ensure adequate ventilation. Remove all sources of ignition. Evacuate personnel to safe areas. Beware of vapors accumulating to form explosive concentrations. Vapors can accumulate in low areas. Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Contain spillage, and then collect with non-combustible absorbent material, (e.g. sand, earth, diatomaceous earth, vermiculite) and place in container for disposal according to local / national regulations.
Disposal Methods
Burn in a chemical incinerator equipped with an afterburner and scrubber but exert extra care in igniting as this material is highly flammable. Observe all federal, state, and local environmental regulations. Contact a licensed professional waste disposal service to dispose of this material.
SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational harm/injury/toxicity 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 and plant life; and conformance with environmental and public health regulations.
Isolation and Evacuation
Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
Immediate precautionary measure
Personal Protective Equipment (PPE)
Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
Where risk assessment shows air-purifying respirators are appropriate use a full-face respirator with multipurpose combination (US) or type ABEK (EN 14387) respirator cartridges as a backup to engineering controls. If the respirator is the sole means of protection, use a full-face supplied air respirator. Use respirators and components tested and approved under appropriate government standards such as NIOSH (US) or CEN (EU).
Handle with gloves. Safety glasses
독성 정보
Environmental Fate
TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 40(SRC), determined from a log Kow of 1.95(2) and a regression-derived equation(3), indicates that diethyl sulfide is expected to have very high mobility in soil(SRC). Volatilization of diethyl sulfide from moist soil surfaces is expected to be an important fate process(SRC) given a measured Henry's Law constant of 1.68X10-3 atm-cu m/mole(4). Diethyl sulfide is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 60.2 mm Hg at 25 °C(SRC). Although biodegradation data on diethyl sulfide are not available(SRC, 2009), the closely related compound dimethyl sulfide showed 100% degradation over 2 days in an aerobic test using freshwater sediment(6); this suggests that biodegradation of diethyl sulfide is an important environmental fate process in soil(SRC).
AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 50(SRC), determined from a log Kow of 1.95(2) and a regression-derived equation(3), indicates that diethyl sulfide is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(4) based upon a Henry's Law constant of 1.68X10-3 atm-cu m/mole(5). Using this Henry's Law constant and an estimation method(4), volatilization half-lives for a model river and model lake are 1.3 hours and 4 days, respectively(SRC). According to a classification scheme(6), an estimated BCF of 9(SRC), from its log Kow(2) and a regression-derived equation(7), suggests the potential for bioconcentration in aquatic organisms is low. Although biodegradation data on diethyl sulfide are not available(SRC, 2009), the closely related compound dimethyl sulfide showed 100% degradation over 2 days in an aerobic test using freshwater sediment(8); this suggests that biodegradation of 1,1'thiobisethane is an important environmental fate process in water(SRC).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), diethyl sulfide, which has a vapor pressure of 60.2 mm Hg at 25 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase diethyl sulfide is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(3); the half-life for this reaction in air is estimated to be about 26 hours(SRC), calculated from its rate constant of 1.50X10-11 cu cm/molecule-sec at 25 °C(3). Diethyl sulfide does not contain chromophores that absorb at wavelengths >290 nm(4) and therefore is not expected to be susceptible to direct photolysis by sunlight(SRC).
Effluent Concentrations
Diethyl sulfide was detected in 1 of 63 industrial waste-water samples collected from unspecified locations in the US at a concentration of less than 10 ug/L(1). Diethyl sulfide was not detected in air samples collected from a highway tunnel in western Pennsylvania in August-September 1979(2).
Soil Adsorption/Mobility
The Koc of diethyl sulfide is estimated as 50(SRC), using a log Kow of 1.95(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that diethyl sulfide is expected to have very high mobility in soil.
Environmental Biodegradation
AEROBIC: Biodegradation data are not available for diethyl sulfide(SRC, 2009); however, data are available for the related dimethyl sulfide. Dimethylsulfide, present at 2.5 mg/L, showed 100% degradation in 2 days using a freshwater sediment inoculum(1). Based upon the structural similarity of diethyl sulfide to dimethyl sulfude, diethyl sulfide is expected to biodegrade repidly under aerobic conditions(SRC).
ANAEROBIC: Biodegradation data are not available for diethyl sulfide(SRC, 2009); however, data are available for the related dimethyl sulfide. Dimethylsulfide, present at 3.4 mg/L, showed 100% degradation in 8 days using a freshwater sediment inoculum under anoxic conditions(1). Dimethylsulfide, present at 0.3 mg/L, showed 100% degradation in 2 days using an anoxic salt marsh sediment as inoculum(2). Based upon the structural similarity of diethyl sulfide to dimethyl sulfude, diethyl sulfide is expected to biodegrade repidly under anaerobic conditions(SRC).
Environmental Bioconcentration
An estimated BCF of 9 was calculated in fish for diethyl sulfide(SRC), using a log Kow of 1.95(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration is aquatic organisms is low.
Volatilization from Water/Soil
The Henry's Law constant for diethyl sulfide has been measured as 1.68X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that diethyl sulfide is expected to volatilize rapidly from water surfaces(2). 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)(2) is estimated as 1.3 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 4 days(SRC). Diethyl sulfide's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of diethyl sulfide from dry soil surfaces may exist(SRC) based upon a vapor pressure of 60.2 mm Hg(3).
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- LC7200000
- ridadr
- UN 2375
- HS 번호
- 29309090
- risk_code
- 11-38-36/38
- hazard_code
- F,Xi
- safety_code
- 9-16-26-33-36
- 포장분류
- II
- 위험 등급
- 3
- 기존화학 물질
- KE-33762
- F 고인화성물질
- 13
- Hazard Classifications
- Eye Irrit. 2Flam. Liq. 2Skin Irrit. 2
- 스토리지 클래스
- 3 - Flammable liquids
- 유해 물질 데이터
- 352-93-2(Hazardous Substances Data)
화학 및 산업
약리 정보
용도 및 제조
Uses
Used for chemical synthesis, as a solvent for anhydrous mineral salts, and in plating baths for coating metals with gold or silver; [HSDB] Used as flavoring agent; [JECFA]
Electroplating [Category: Plate]
For diethyl sulfide (USEPA/OPP Pesticide Code: 125101) there are 0 labels match. /SRP: Not registered for current use in the U.S., but approved pesticide uses may change periodically and so federal, state and local authorities must be consulted for currently approved uses./
Reported uses (ppm): (Flavor and Extract Manufacturers' Association, 2005)
Diethyl sulfide is used as a chemical intermediate and in electroplating.
Solvent for anhydrous mineral salts; in plating baths for coating metals with gold or silver.
U.S. Production
2023: <50,000 lb
Ethane, 1,1'-thiobis- is listed as a High Production Volume (HPV) chemical (65FR81686). Chemicals listed as HPV were produced in or imported into the U.S. in >1 million pounds in 1990 and/or 1994. The HPV list is based on the 1990 Inventory Update Rule. (IUR) (40 CFR part 710 subpart B; 51FR21438).
Production volumes for non-confidential chemicals reported under the Inventory Update Rule. [Table#5437]
Production volume for non-confidential chemicals reported under the 2006 Inventory Update Rule. Chemical: Ethane, 1,1'-thiobis-. Aggregated National Production Volume: 500,000 to <1 million pounds.
Methods of Manufacturing
Derivation: Heating sodium ethyl sulfate and potassium sulfide with subsequent distillation.
Ethylene + hydrogen sulfide (addition).
Made by distillation of sodium ethyl sulfate with a solution of K2S.
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Ethane, 1,1'-thiobis-: ACTIVE
응용 분야
출처Reported found in cabbage, sauerkraut, mustard, egg, chicken, beef, pork, beer (0.0002 to 0.0017 ppm), grape brandy (cognac, armagnac, weinbrand).
용도Solvent for Anhydrous mineral salts; in plating baths for coating metals with gold or silver.
일반 설명A colorless oily liquid with a garlic-like odor. Less dense than water. Flash point 20°F. Vapors heavier than air. May irritate skin and eyes. Used to make other chemicals.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
추가 설명
정의ChEBI: Diethyl sulfide is an ethyl sulfide compound having two ethyl groups attached to a sulfur atom.
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