基本情報
- 標準SMILES
CCCCOC(=O)CC#N- InChIKey
DJACTCNGCHPGOI-UHFFFAOYSA-N- 分子式
- C7H11NO2
- 平均分子量
- 141.17 g/mol
- 単同位体質量
- 141.07897859
名称と識別子
- 優先名称
- Butyl cyanoacetate
- IUPAC
- butyl 2-cyanoacetate
- 現地名
- シアノ酢酸ブチル
- 英語名
- n-Butyl cyanoacetate
- 分子式
- C7H11NO2
- 分子量
- 141.17
名称と別名
名称をさらに表示
データベース識別子
- CAS
5459-58-5- PubChem CID
- 79571
- DTXSID
DTXSID1044439- ChEMBL
CHEMBL3186378- UNII
- F9H6L20VOH
- EC Number
- 226-730-1
- Nikkaji
- J134.026C
物性
構造計算による物性
- XLogP
- 1.3
- 極性表面積
- 50.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 3
- 回転可能結合数
- 5
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 145
実験および物理化学的性質
物理化学的性質
- 沸点
- 230.7 °C · 230.7 °C
- 比重(密度)
- 1 · 1
- 屈折率
- 20 · n20/D 1.425(lit.)
- 闪点
- 189 °F · 189 °F
- 貯蔵温度
- 2 · 2-8°C
- 外見
- clear liquid
- 酸解離定数(Pka)
- 3.06 · 3.06±0.10(Predicted)
- 色
- 60 · APHA: ≤60
- 水溶解度
- 混和しない
- InChI
- InChI=1S/C7H11NO2/c1-2-3-6-10-7(9)4-5-8/h2-4,6H2,1H3
- InChIKey
- DJACTCNGCHPGOI-UHFFFAOYSA-N
- SMILES
- C(OCCCC)(=O)CC#N
- CAS データベース
- 5459 · 5459-58-5(CAS DataBase Reference)
- NISTの化学物質情報
- n-Butyl cyanoacetate(5459-58-5)
- EPAの化学物質情報
- Acetic acid, cyano-, butyl ester (5459-58-5)
化学的性質
化学的特性Clear liquid
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 27.3% (15 of 55) of reports.
Warning
H312 (70.9%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (72.7%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (72.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (70.9%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (70.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 55 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 15 of 55 reports by companies.;There are 3 notifications provided by 40 of 55 reports by companies with hazard statement code(s).;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
Chemical: Acetic acid, cyano-, butyl ester
Acetic acid, 2-cyano-, butyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Acetic acid, 2-cyano-, butyl ester 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)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Status: Active Update: 09-02-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/16479
Acetic acid, cyano-, butyl ester: Does not have an individual approval but may be used under an appropriate group standard
法規制情報
Regulatory Information
Chemical: Acetic acid, cyano-, butyl ester
Acetic acid, 2-cyano-, butyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Acetic acid, 2-cyano-, butyl ester 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)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Status: Active Update: 09-02-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/16479
Acetic acid, cyano-, butyl ester: Does not have an individual approval but may be used under an appropriate group standard
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- AG3692500
- ridadr
- UN 3276 6.1/PG 3
- hs_code
- 29269090
- risk_code
- 20/21/22-36/37/38
- 化審法
- (2)-1549
- 消防法
- 危-4-3-III
- hazard_code
- Xn
- safety_code
- 26-27-36/37/39
- packing_group
- III
- 毒劇物取締法
- 劇物
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationEye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 10 - Combustible liquids
化学と産業
用途と製造
General Manufacturing Information
Miscellaneous Manufacturing
Acetic acid, 2-cyano-, butyl ester: ACTIVE
応用分野
用途有機合成原料。
使用Butyl cyanoacetate is used as intermediate for numerous organic syntheses, e.g. alpha-cyanoacrylic adhesives. Product Data Sheet
一般的な説明tert-Butyl cyanoacetate undergoes alkylation with many substituted benzyl and heteroalyl alcohols to form the corressponding alpha-alkylated products.
上流・下流製品情報
上流原料
下流製品
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