N-Cyclohexyl-2-pyrrolidone 分子结构式
HCID81278

N-Cyclohexyl-2-pyrrolidone

1-cyclohexylpyrrolidin-2-one

C10H17NO167.25 g/molCAS 6837-24-7

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

已同步
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

来源:PubChem
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

来源:PubChem
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

来源:PubChem
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

来源:PubChem
Toxicity Data

LC50 (rat) = 120 ppm/1hr

REGULATORY

法规信息

来源:PubChem
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

来源:PubChem
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

共 47 条
6837-24-71-cyclohexylpyrrolidin-2-oneN-Cyclohexyl-2-pyrrolidone2-Pyrrolidinone, 1-cyclohexyl-N-CyclohexylpyrrolidoneCyclohexyl pyrrolidone7IM8P1VVNMDTXSID7044716DTXCID50247161-cyclohexylpyrrolidoneRefChem:163139229-919-71-Cyclohexyl-2-pyrrolidone1-Cyclohexyl-2-pyrrolidinoneN-CyclohexylpyrrolidinoneUNII-7IM8P1VVNMEINECS 229-919-7MFCD00003191BRN 01218321-cyclohexyl-pyrrolidin-2-one

REACTIONS

参与反应

15
HRID 4869 反应方程式

uspto-grants-1993_09 · 10.6084/m9.figshare.5104873.v1 · US05242489

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HRID 193945 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D

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HRID 247775 反应方程式

uspto-grants-1993_05 · 10.6084/m9.figshare.5104873.v1 · US05207825

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HRID 290374 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D

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HRID 312019 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D

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HRID 415977 反应方程式

uspto-grants-2012_01 · 10.6084/m9.figshare.5104873.v1 · US08088776B2

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HRID 1161778 反应方程式

uspto-grants-2010_10 · 10.6084/m9.figshare.5104873.v1 · US07820659B2

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HRID 1173829 反应方程式

uspto-grants-2010_11 · 10.6084/m9.figshare.5104873.v1 · US07834194B2

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