uspto-grants-1993_09 · 10.6084/m9.figshare.5104873.v1 · US05242489
查看IDENTITY
结构与身份
- 标准SMILES
- O=C1CCCN1C1CCCCC1
- InChIKey
- PZYDAVFRVJXFHS-UHFFFAOYSA-N
- 分子式
- C10H17NO
- 平均分子量
- 167.25 g/mol
- 单同位素质量
- 167.13101417
COMPUTED
结构计算性质
- XLogP
- 1.6
- 极性表面积
- 20.3 Ų
- 氢键供体
- 0
- 氢键受体
- 1
- 可旋转键
- 1
- 重原子
- 12
- 形式电荷
- 0
- 复杂度
- 173
PROPERTIES
实验与物化性质
Physical Description
Liquid
Pale yellow liquid; [Alfa Aesar MSDS]
Collision Cross Section
157.7 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID7044716];140.3 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID7044716];139.2 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID7044716]
GHS
GHS分类
GHS Classification
Danger
H302+H312 (25.5%): Harmful if swallowed or in contact with skin [Warning Acute toxicity, oral; acute toxicity, dermal];H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal];H314 (98.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation];H318 (71.2%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 153 reports by companies from 6 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
2-Pyrrolidinone, 1-cyclohexyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Pyrrolidinone, 1-cyclohexyl- 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: 09-01-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/21831
2-Pyrrolidinone, 1-cyclohexyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
No adverse fetal effects observed in rats or rabbits by oral administration during organogenesis; [Shepard's Catalog of Teratogenic Agents] A severe skin and eye irritant; Causes other changes of the liver, kidney, ureter, and bladder in oral lethal-dose studies of rats; [RTECS] An irritant that may cause serious eye injury; Highly toxic by inhalation; Harmful by ingestion and skin absorption; [Alfa Aesar MSDS] See N-Ethyl-2-pyrrolidone and N-Methyl-2-pyrrolidone.
Hazard Classes and Categories
Acute Tox. 4 (100%);Acute Tox. 4 (100%);Skin Corr. 1B (98.7%);Eye Dam. 1 (71.2%)
TOXICITY
毒理信息
Toxicity Data
LC50 (rat) = 120 ppm/1hr
REGULATORY
法规信息
Regulatory Information
2-Pyrrolidinone, 1-cyclohexyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Pyrrolidinone, 1-cyclohexyl- 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: 09-01-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/21831
2-Pyrrolidinone, 1-cyclohexyl-: Does not have an individual approval but may be used under an appropriate group standard
USES
用途与制造
U.S. Production
2023: <50,000 lb;2022: <50,000 lb;2021: 50,000 - <250,000 lb;2020: 50,000 - <250,000 lb
Industry Uses
Solvent
General Manufacturing Information
Synthetic Dye and Pigment Manufacturing
2-Pyrrolidinone, 1-cyclohexyl-: ACTIVE
ALIASES
名称与别名
REACTIONS
参与反应
Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D
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