rac-(R*)-2-メチル-3-アリル-4-オキソ-2-シクロペンテン-1-オール

2-Cyclopenten-1-one, 4-hydroxy-3-methyl-2-(2-propen-1-yl)-

HCID 11083CAS 29605-88-7

部分構造検索類似構造を探す

基本情報

標準SMILES: C=CCC1=C(C)C(O)CC1=O
InChIKey: KZYVOZABVXLALY-UHFFFAOYSA-N
分子式: C9H12O2
平均分子量: 152.19 g/mol
単同位体質量: 152.08372962

概要

2-Allyl-4-hydroxy-3-methyl-2-cyclopenten-1-one has been reported in Zanthoxylum simulans with data available.

名称と識別子

優先名称: 2-Cyclopenten-1-one, 4-hydroxy-3-methyl-2-(2-propen-1-yl)-
IUPAC: 4-hydroxy-3-methyl-2-prop-2-enylcyclopent-2-en-1-one
現地名: rac-(R*)-2-メチル-3-アリル-4-オキソ-2-シクロペンテン-1-オール
英語名: 2-Allyl-4-hydroxy-3-methyl-2-cyclopenten-1-one
分子式: C9H12O2
分子量: 152.19

名称と別名

Allethrolone29605-88-74-hydroxy-3-methyl-2-prop-2-enylcyclopent-2-en-1-oneNSC-421928S434R5MLE2-Cyclopenten-1-one, 4-hydroxy-3-methyl-2-(2-propen-1-yl)-DTXSID80885458RefChem:110763DTXCID901009701249-724-0Allethrolon2-Allyl-4-hydroxy-3-methyl-2-cyclopenten-1-one

名称をさらに表示

rac-(4R*)-2-アリル-4-ヒドロキシ-3-メチル-2-シクロペンテン-1-オンrac-2-アリル-3-メチル-4α*-ヒドロキシ-2-シクロペンテン-1-オン(R,S)-アレトロロンrac-(R*)-2-メチル-3-アリル-4-オキソ-2-シクロペンテン-1-オールrac-(4R*)-4-ヒドロキシ-3-メチル-2-(2-プロペニル)-2-シクロペンテン-1-オンrac-(4R*)-2-アリル-3-メチル-4-ヒドロキシ-2-シクロペンテン-1-オンNSC42192NSC 42192Allethrelone(R,S)-Allethrolone(+/-)-2-CYCLOPENTEN-1-ON()-2-allyl-4-hydroxy-3-methylcyclopent-2-en-1-one(±)-2-allyl-4-hydroxy-3-methylcyclopent-2-en-1-oneR，S-2-methyl-3-(2-propynyl)-4-oxo cyclopent-2-enol

551-45-12-Cyclopenten-1-one, 4-hydroxy-3-methyl-2-(2-propenyl)-4-hydroxy-3-methyl-2-(prop-2-en-1-yl)cyclopent-2-en-1-one4-Hydroxy-3-methyl-2-(2-propenyl)-2-cyclopentene-1-one(1)-2-Allyl-4-hydroxy-3-methylcyclopent-2-en-1-one2-Cyclopenten-1-one, 2-allyl-4-hydroxy-3-methyl-Allethrolone (VAN)4-hydroxy-3-methyl-2-prop-2-enyl-cyclopent-2-en-1-one

データベース識別子

CAS: 29605-88-7、551-45-1
PubChem CID: 11083
DTXSID: DTXSID80885458
UNII: 8S434R5MLE
EC Number: 249-724-0、684-367-8
Nikkaji: J68.884C

物性

構造計算による物性

XLogP: 0.4
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 226

物理化学的性質

沸点: 100 · 100-103 °C(Press: 0.15 Torr)
比重(密度): 1.082 · 1.082±0.06 g/cm3(Predicted)
酸解離定数(Pka): 12.94 · 12.94±0.60(Predicted)
LogP: 0.42 · 0.420 (est)
EPAの化学物質情報: 2 · 2-Cyclopenten-1-one, 4-hydroxy-3-methyl-2-(2-propenyl)- (29605-88-7)

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

危険有害性情報

Hazard Classes and Categories · 2 件

Aquatic Acute 1 (100%)

Acute Tox. 4 (100%)

安全データ

tsca: TSCA listed

化学と産業

用途と製造

General Manufacturing Information2-Cyclopenten-1-one, 4-hydroxy-3-methyl-2-(2-propen-1-yl)-: ACTIVE

上流・下流製品情報

上流原料

下流製品

(4S)-4-hydroxy-3-methyl-2-prop-2-ynyl-cyclopent-2-en-1-one

サプライヤー1 社

上海维勒化工科技有限公司[email protected]