シアノ酢酸ブチル

Butyl cyanoacetate

HCID 79571CAS 5459-58-5

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

Butyl cyanoacetate5459-58-5butyl 2-cyanoacetaten-Butyl cyanoacetateAcetic acid, cyano-, butyl esterCyanoacetic Acid Butyl EsterUNII-F9H6L20VOHDTXSID1044439EINECS 226-730-1Acetic acid, 2-cyano-, butyl esterF9H6L20VOHMFCD00001941
名称をさらに表示
シアノ酢酸ブチル2-シアノ酢酸ブチルブチル=シアノアセタートシアノ酢酸n-ブチルブチル 2-シアノアセタートBCYAn-ButylcyanateAButyl cyanoacetateBUTYL CYANOACETATE(N-)n-Butyl a-cyanoacetateButyl cyanoacetate 95%Butyl Cyanoacetate >
Cyanoacetic acid n-butyl esterBRN 1761735Butyl cyanoacetate, 95%EC 226-730-1Tox21_302126NSC-24260FS-4205CAS-5459-58-5

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

実験および物理化学的性質

Physical DescriptionLiquid

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

化学的性質

化学的特性Clear liquid

安全と法規制

GHS分類

GHS Classification · 6 件

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 · 5 件

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

Hazard Classes and CategoriesAcute Tox. 4 (70.9%);Skin Irrit. 2 (72.7%);Eye Irrit. 2 (72.7%);Acute Tox. 4 (70.9%);STOT SE 3 (70.9%)

法規制情報

Regulatory Information · 5 件

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

化学と産業

用途と製造

U.S. Production2023: 35,274 lb;2022: 35,274 lb;2021: 141,094 lb;2020: 35,274 lb
Industry UsesIntermediate
General Manufacturing Information · 2 件

Miscellaneous Manufacturing

Acetic acid, 2-cyano-, butyl ester: ACTIVE

応用分野 · 3 件

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.

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
湖北金梭生物科技有限公司00123456789 · [email protected]

関連反応

2 件

関連ノート

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