3-Ethoxycyclohex-2-ene-1-one (HCID 79216)

名称と識別子

優先名称: 3-Ethoxycyclohex-2-ene-1-one
IUPAC: 3-ethoxycyclohex-2-en-1-one
現地名: 3-エトキシ-2-シクロヘキセン-1-オン
英語名: 3-ETHOXY-2-CYCLOHEXEN-1-ONE
分子式: C8H12O2
分子量: 140.18

名称と別名

3-Ethoxy-2-cyclohexen-1-one5323-87-52-Cyclohexen-1-one, 3-ethoxy-3-Ethoxycyclohex-2-ene-1-oneAI3-17967EINECS 226-190-7DTXSID30201326NSC 2826RefChem:501211DTXCID30123817226-190-73-Ethoxycyclohex-2-enone

名称をさらに表示

3-エトキシ-2-シクロヘキセン-1-オン1-エトキシシクロヘキセン-3-オン3‐エトキシ‐2‐シクロヘキセン‐1‐オン3-エトキシシクロヘキス-2-エン-1-オン3-エトキシ-2-シクロヘキセノン3-エトキシシクロヘキサ-2-エン-1-オンEnol ether base1-Ethoxycyclohexene-3-one3-Ethoxy-1-oxocyclohex-2-ene2-Cyclohexen-1-one,3-ethoxy-

3-ethoxycyclohex-2-en-1-one3-Ethoxy-2-cyclohexenoneMFCD000015803-Ethoxy-2-cyclohexene-1-one3-Ethoxy-cyclohex-2-enoneNSC-2826NSC28263-ethoxy-2-cyclohexen-one

データベース識別子

CAS: 5323-87-5
PubChem CID: 79216
DTXSID: DTXSID30201326
UNII: DV46J47XJS
EC Number: 226-190-7
Nikkaji: J208.495C

物性

構造計算による物性

XLogP: 1
極性表面積: 26.3 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 10
形式電荷: 0
複雑度: 159

物理化学的性質

沸点: 76 · 76-78 °C/1 mmHg (lit.)
比重(密度): 0.963 g/mL · 0.963 g/mL at 25 °C (lit.)
屈折率: 1.503 · 1.503-1.505
闪点: 107 °C · 107 °C
貯蔵温度: 2 · 2-8°C
外見: 結晶性粉末
色: オフホワイトからピーチ
水溶解度: 水にわずかに溶ける。
BRN: 2042049 · 2042049
InChI: InChI=1S/C8H12O2/c1-2-10-8-5-3-4-7(9)6-8/h6H,2-5H2,1H3
InChIKey: JWCFJPLIRVYENQ-UHFFFAOYSA-N
SMILES: C1(=O)CCCC(OCC)=C1
LogP: 0.489 · 0.489 (est)
CAS データベース: 5323 · 5323-87-5(CAS DataBase Reference)

化学的性質

化学的特性Clear colorless to pale yellow liquid

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): 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, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 2 reports by companies.；There is 1 notification provided by 1 of 2 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

Hazard Classes and CategoriesSkin Irrit. 2 (50%)；Eye Irrit. 2 (50%)；STOT SE 3 (50%)

安全データ

wgk: 3
hs_code: 29145000
消防法: 危-4-3-III
safety_code: 24/25
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 1 件

使用3-Ethoxy-2-cyclohexen-1-one is a useful intermediate for the preparation of 3-alkyl- or aryl-2-cyclohexen-1-ones, by addition of organometallic reagents and subsequent hydrolysis. It helps in kinetic enolate formation (LDA) and alkylation occurs at the 6-position, the Stork-Danheiser kinetic alkylation procedure, which has found extensive use in alicyclic synthesis.