基本情報
- 標準SMILES
O=C1CCCN1C1CCCCC1- InChIKey
PZYDAVFRVJXFHS-UHFFFAOYSA-N- 分子式
- C10H17NO
- 平均分子量
- 167.25 g/mol
- 単同位体質量
- 167.13101417
名称と識別子
- 優先名称
- N-Cyclohexyl-2-pyrrolidone
- IUPAC
- 1-cyclohexylpyrrolidin-2-one
- 現地名
- 1-シクロヘキシル-2-ピロリドン
- 英語名
- N-Cyclohexyl-2-pyrrolidone
- 分子式
- C10H17NO
- 分子量
- 167.25
名称と別名
名称をさらに表示
データベース識別子
- CAS
6837-24-7- PubChem CID
- 81278
- DTXSID
DTXSID7044716- ChEMBL
CHEMBL3183929- UNII
- 7IM8P1VVNM
- EC Number
- 229-919-7
- Nikkaji
- J150.014G
物性
構造計算による物性
- XLogP
- 1.6
- 極性表面積
- 20.3 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 1
- 回転可能結合数
- 1
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 173
実験および物理化学的性質
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]
物理化学的性質
- 融点
- 12 °C · 12 °C
- 沸点
- 154 °C7 · 154 °C7 mm Hg(lit.)
- 比重(密度)
- 1.007 g/mL · 1.007 g/mL at 25 °C(lit.)
- 蒸気圧
- 0.05 mm · 0.05 mm Hg ( 25 °C)
- 屈折率
- 20 · n20/D 1.499(lit.)
- 闪点
- 230 °F · >230 °F
- 貯蔵温度
- Sealed in dry,Room Temperature
- 外見
- clear liquid
- 酸解離定数(Pka)
- -0.49 · -0.49±0.20(Predicted)
- 色
- Colorless to Orange to Green
- 水溶解度
- 溶ける
- BRN
- 121832 · 121832
- InChI
- InChI=1S/C10H17NO/c12-10-7-4-8-11(10)9-5-2-1-3-6-9/h9H,1-8H2
- InChIKey
- PZYDAVFRVJXFHS-UHFFFAOYSA-N
- SMILES
- N1(C2CCCCC2)CCCC1=O
- CAS データベース
- 6837 · 6837-24-7(CAS DataBase Reference)
- EPAの化学物質情報
- 2 · 2-Pyrrolidinone, 1-cyclohexyl- (6837-24-7)
化学的性質
化学的特性clear liquid
安全と法規制
GHS分類
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.
危険有害性情報
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.
毒性情報
法規制情報
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
安全データ
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- UY5748450
- ridadr
- UN 2810 6.1/PG 2
- hs_code
- 29337900
- risk_code
- 22-36/37/38-26-21/22-34
- 消防法
- 危-4-3-III
- hazard_code
- Xn,T+,C
- safety_code
- 23-24/25-45-38-36/37/39-28A-26
- hazard_class
- 8
- packing_group
- III
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 OralEye Dam. 1Skin Corr. 1B
- ストレージクラス
- 8A - Combustible corrosive hazardous materials
化学と産業
用途と製造
General Manufacturing Information
Synthetic Dye and Pigment Manufacturing
2-Pyrrolidinone, 1-cyclohexyl-: ACTIVE
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
関連反応
関連ノート
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