CAS 2960-66-9 Ethyl (2E)-4-oxo-2-butenoate (HCID 7019541)

基本情報

CAS: 2960-66-9
標準SMILES: CCOC(=O)/C=C/C=O
InChIKey: SDGAEBKMHIPSAC-ONEGZZNKSA-N
分子式: C6H8O3
平均分子量: 128.13 g/mol
単同位体質量: 128.04734411

名称と識別子

優先名称: Ethyl (2E)-4-oxo-2-butenoate
IUPAC: ethyl (E)-4-oxobut-2-enoate
現地名: TRANS-4-オキソ-2-ブテン酸エチル
英語名: Ethyl trans-4-oxo-2-butenoate
分子式: C6H8O3
分子量: 128.13

名称と別名

2960-66-9ethyl (2E)-4-oxo-2-butenoateRefChem:341698Ethyl trans-4-oxo-2-butenoate(E)-Ethyl 4-oxobut-2-enoateEthyl (E)-4-oxobut-2-enoateEthyl 4-oxobut-2-enoate2-Butenoic acid, 4-oxo-, ethyl ester, (2E)-MFCD00236170ethyl (2e)-4-oxobut-2-enoateethyl-(E)-4-oxobutenoateethyl-4-oxo-trans-2-butenoate

名称をさらに表示

TRANS-4-オキソ-2-ブテン酸エチルTRANS-4-オキソブテン酸エチルtrans-4-オキソ-2-ブテン酸エチル, 96%ethyl fumaraldehydateethyl 3-formylacrylateMinodronic Acid Impurity 24trans-4-oxo-2-butenoate, 96%Ethyl trans-4-oxy-2-butenoate

SCHEMBL1138071ethyl (E)-4-oxo-2-butenoateDTXSID501309387AKOS015950671LS-13139(E)-4-oxo-but-2-enoic acid ethyl esterEN300-2008947SCHEMBL1138075

データベース識別子

CAS: 2960-66-9
PubChem CID: 7019541
DTXSID: DTXSID501309387
EC Number: 639-696-1
Nikkaji: J1.819.078H、J623.196I

物性

構造計算による物性

XLogP: 0.2
極性表面積: 43.4 Å²
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: 4
重原子数: 9
形式電荷: 0
複雑度: 126

物理化学的性質

融点: -9 °C · -9°C
沸点: 184 · 184-188°C
比重(密度): 1 · 1,063 g/cm3
屈折率: 1.455 · 1.4550
闪点: 68 °C · 68°C
貯蔵温度: -20 °C · Inert atmosphere,Store in freezer, under -20°C
水溶解度: 25 ℃で2.6g/L）。 · 水に溶けにくい（25℃で2.6g/L）。
BRN: 8762336 · 8762336

化学的性質

化学的特性Clear yellow-green liquid

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H300 (40%): Fatal if swallowed [Danger Acute toxicity, oral]；H301 (60%): Toxic if swallowed [Danger Acute toxicity, oral]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H318 (20%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (10%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H400 (10%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]；H410 (30%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P333+P317, P362+P364, P363, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 10 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

Hazard Classes and CategoriesAcute Tox. 3 (60%)；Skin Corr. 1B (100%)；Skin Sens. 1 (100%)；Eye Dam. 1 (20%)；STOT SE 3 (10%)；Aquatic Acute 1 (10%)；Aquatic Chronic 1 (30%)

安全データ

ridadr: 2927
hs_code: 29183000
risk_code: 25-34-43
safety_code: 23-36/37/39-45-24/25
hazard_class: 8

化学と産業

応用分野 · 1 件

使用Ethyl trans-4-oxo-2-butenoate is an intermediate used to synthesize pharmaceutically active molecules. It is also used in the asymmetric catalytic alkynylation of acetaldehyde, producing attractive synthons with broad applications, such as (+)-Tetrahydropyrenophorol.