ビニルエチルケトン

1-Penten-3-one

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基本情報

CAS: 1629-58-9
標準SMILES: C=CC(=O)CC
InChIKey: JLIDVCMBCGBIEY-UHFFFAOYSA-N
分子式: C5H8O
平均分子量: 84.12 g/mol
単同位体質量: 84.05751488

概要

1-penten-3-one is an enone that is pent-1-ene substituted by an oxo group at position 3. It has a role as a flavouring agent, a genotoxin, a plant metabolite and a human metabolite.

名称と識別子

優先名称: 1-Penten-3-one
IUPAC: pent-1-en-3-one
現地名: ビニルエチルケトン
英語名: Ethyl vinyl ketone
分子式: C5H8O
分子量: 84.12

名称と別名

ETHYL VINYL KETONE1-Penten-3-one1629-58-9Pent-1-en-3-one1-Pentene-3-oneEthylvinyl ketoneethylvinylketone4-penten-3-oneFEMA No. 3382DTXSID5025318R0053Y1AZ7NSC-81211

名称をさらに表示

4-ペンテン-3-オンエテニルエチルケトン1-ペンテン-3-オンビニルエチルケトンエチルビニルケトンエチルビニルケトン, 97%, STAB.1-エチル-2-プロペン-1-アールペンタ-1-エン-3-オンEVKFEMA 33821-Penten-3-onEthenyl ethyl ketoneC2H5COCH=CH2-penten-3-one

DTXCID605318CHEBI:89945RefChem:76894216-624-3Ketone, ethyl vinylVinyl ethyl ketonepenten-3-oneMFCD00009316

データベース識別子

CAS: 1629-58-9
PubChem CID: 15394
DTXSID: DTXSID5025318
ChEMBL: CHEMBL1506228
ChEBI: CHEBI:89945
UNII: R0053Y1AZ7
EC Number: 216-624-3
Nikkaji: J140F

物性

構造計算による物性補完中

XLogP: 1
極性表面積: 17.1 Å²
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: 2
重原子数: 6
形式電荷: 0
複雑度: 64.3

実験および物理化学的性質

LipidsFatty Acyls [FA] -> Oxygenated hydrocarbons [FA12]

SpringerMaterials PropertiesBoiling point

FragrancesFragrance Ingredient (1-Penten-3-one) -> IFRA transparency List

Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.842-0.848

Flavoring AgentsEU Flavoring substances

安全と法規制

安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。

GHS分類

GHS Classification · 4 件

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1577 reports by companies from 6 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 3 件

Chemical: 1-Penten-3-one

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

1-Penten-3-one: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Liq. 2 (100%)

安全データ

F: 10-23
wgk: 3
tsca: TSCA listed
rtecs: SB3800000
ridadr: UN 3286 3/PG 2
毒性: LD50 ivn-mus: 56 mg/kg CSLNX* NX#00948
hs_code: 29141900
risk_code: 11-23/24/25-34
消防法: 危-4-1-II
hazard_code: F,T
safety_code: 26-36/37/39-45-16
hazard_class: 3
packing_group: II
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralEye Dam. 1Flam. Liq. 2Skin Corr. 1B

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

Use Classification · 4 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information1-Penten-3-one: ACTIVE

応用分野 · 3 件

天然物の起源Reported found in banana, orange peel oil, grapefruit juice and peel, peach, lean fish, fish oil, chicken fat, black tea, soybean, defatted soybean, lovage leaf, endive, chive, oysters, clam, boiled and cooked beef, kiwifruit, guava, grapes, tomato, butter and maté.

使用Ethyl vinyl ketone is used as reagent for annulation.

一般的な説明Ethyl vinyl ketone is a volatile flavor compound mainly found in tomatoes. It may be responsible for the raw bean odor and flavor in soybeans.

調製方法

製造方法By reacting ethylene with a mixture of propionyl chloride, aluminum trichloride and carbon disulfide.

上流・下流製品情報

上流原料

プロピオニルクロリド二硫化炭素 cyclopropanol, 1-ethenyl-

化合物ノート

読み込み中…

部分構造検索類似構造を探す

基本情報

CAS: 1629-58-9
標準SMILES: C=CC(=O)CC
InChIKey: JLIDVCMBCGBIEY-UHFFFAOYSA-N
分子式: C5H8O
平均分子量: 84.12 g/mol
単同位体質量: 84.05751488

概要

1-penten-3-one is an enone that is pent-1-ene substituted by an oxo group at position 3. It has a role as a flavouring agent, a genotoxin, a plant metabolite and a human metabolite.