uspto-grants-1977_03 · 10.6084/m9.figshare.5104873.v1 · US04012367
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IDENTITY
结构与身份
- 标准SMILES
- CCSC
- InChIKey
- WXEHBUMAEPOYKP-UHFFFAOYSA-N
- 分子式
- C3H8S
- 平均分子量
- 76.16 g/mol
- 单同位素质量
- 76.03467143
COMPUTED
结构计算性质
- XLogP
- 1.5
- 极性表面积
- 25.3 Ų
- 氢键供体
- 0
- 氢键受体
- 1
- 可旋转键
- 1
- 重原子
- 4
- 形式电荷
- 0
- 复杂度
- 7
PROPERTIES
实验与物化性质
LogP
1.54
Density
0.842-0.847
Solubility
insoluble in water; soluble in alcohols and oils
(in ethanol)
Boiling Point
65.00 to 67.00 °C. @ 760.00 mm Hg
65-67 °C
Melting Point
-104.8 °C
Refractive Index
1.389-1.399
Physical Description
Liquid
Liquid
colourless to pale yellow liquid with cabbage odour
Kovats Retention Index
620；622；610；611；605
609；609；618.8；621.9；625；638.2；616；608；616；623；619；622；625；638；614；617
829；859；859
GHS
GHS分类
GHS Classification
Danger
H225 (98.5%): Highly Flammable liquid and vapor [Danger Flammable liquids]；H315 (11.5%): Causes skin irritation [Warning Skin corrosion/irritation]
P210, P233, P240, P241, P242, P243, P264, P280, P302+P352, P303+P361+P353, P321, P332+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 200 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
HAZARDS
危害信息
Regulatory Information
Chemical: Ethane, (methylthio)-
Ethane, (methylthio)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Ethane, (methylthio)- 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: 06-02-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/10176
Ethane, (methylthio)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Flam. Liq. 2 (98.5%)；Skin Irrit. 2 (11.5%)
REGULATORY
法规信息
Regulatory Information
Chemical: Ethane, (methylthio)-
Ethane, (methylthio)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Ethane, (methylthio)- 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: 06-02-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/10176
Ethane, (methylthio)-: Does not have an individual approval but may be used under an appropriate group standard
PHARMACOLOGY
药理信息
Cellular Locations
Cytoplasm；Extracellular
USES
用途与制造
U.S. Production
2023: 1,000,000 - <8,500,000 lb；2022: 1,000,000 - <8,500,000 lb；2021: 500,000 - <1,000,000 lb；2020: 500,000 - <1,000,000 lb
Consumer Uses
Intermediate；Fragrance
Industry Uses
Fragrance
Use Classification
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
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
Utilities
Ethane, (methylthio)-: ACTIVE
ALIASES
名称与别名
Ethyl methyl sulfide624-89-5Ethane, (methylthio)-Methyl ethyl sulfide2-THIABUTANEEthyl methyl sulphide(methylsulfanyl)ethaneSulfide, ethyl methyl(Methylthio)ethaneMethyl ethyl sulphide1-(methylthio)ethaneethyl methyl thioetherMR1GZS62TMEINECS 210-868-4AI3-18786DTXSID3060794FEMA NO. 3860EC 210-868-4METHYL ETHYL SULFIDE [FHFI]RefChem:596265
REACTIONS
参与反应
Training data from https://doi.org/10.1039/C8SC04228D (3/10) · 10.1039/C8SC04228D
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