ピペロニルメチルケトン

3,4-Methylenedioxyphenyl-2-propanone

HCID 78407

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 4676-39-5
標準SMILES: CC(=O)Cc1ccc2c(c1)OCO2
InChIKey: XIYKRJLTYKUWAM-UHFFFAOYSA-N
分子式: C10H10O3
平均分子量: 178.18 g/mol
単同位体質量: 178.06299418

名称と識別子

優先名称: 3,4-Methylenedioxyphenyl-2-propanone
IUPAC: 1-(1,3-benzodioxol-5-yl)propan-2-one
現地名: ピペロニルメチルケトン
英語名: Piperonyl methyl ketone
分子式: C10H10O3
分子量: 178.18

名称と別名

Methyl piperonyl ketone4676-39-53,4-Methylenedioxyphenyl-2-propanone5-Acetonyl-1,3-benzodioxole3,4-Methylenedioxybenzyl methyl ketone1-(1,3-Benzodioxol-5-yl)acetone2-Propanone, 1-(1,3-benzodioxol-5-yl)-1-(Acetonyl)-3,4-methylenedioxybenzenePNA80F81BT3,4-Methylenedioxyphenylpropan-2-oneNSC 166882-Propanone, (3,4-(methylenedioxy)phenyl)-

名称をさらに表示

ピペロニルメチルケトン3-(3,4-メチレンジオキシフェニル)プロパン-2-オン3,4-メチレンジオキシフェニルアセトン1,3-ベンゾジオキソール-5-イルアセトン(1,3-ベンゾジオキソール-5-イル)アセトンメチルピペロニルケトン1-(1,3-ベンゾジオキソール-5-イル)アセトン1-(1,3-ベンゾジオキソール-5-イル)-2-プロパノン3,4-メチレンジオキシフェニル-2-プロパノン3,4-(メチレンジオキシ)フェニルプロパン-2-オン5-(2-オキソプロピル)-1,3-ベンゾジオキソール1,3-ベンゾジオキソール5-(2-プロパノン)1-(1,3-ベンゾジオキソール-5-イル)プロパン-2-オン1-(2H-1,3-ベンゾジオキソール-5-イル)プロパン-2-オンPMK Oil3,4-METHYLENEDIOXYPHENYLACETONEPMK,PMK OilPiperonylactonePiperonyl methyl ketone(1,3-BENZODIOXOL-5-YL)ACETONE

EINECS 225-128-6NSC-16688AI3-30059DEA NO. 8502DTXSID401969362-Propanone, 1-(3,4-(methylenedioxy)phenyl)-5Acetonyl1,3benzodioxoleRefChem:486418

データベース識別子

CAS: 4676-39-5
PubChem CID: 78407
DTXSID: DTXSID40196936
UNII: PNA80F81BT
EC Number: 225-128-6
Nikkaji: J62.793C

物性

構造計算による物性

XLogP: 1.6
極性表面積: 35.5 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: 2
重原子数: 13
形式電荷: 0
複雑度: 202

実験および物理化学的性質

Chemical ClassesOther Classes -> Other Aromatic Compounds

Physical DescriptionLiquid; [Acros Organics MSDS]

物理化学的性質

融点: 87 · 87-88 °C
沸点: 270.41 °C · 270.41°C (rough estimate)
比重(密度): 1 · 1,2 g/cm3
屈折率: 1.537 · 1.5370 (estimate)
溶解性: 30 mg/ml; · DMF: 30 mg/ml; DMSO: 25 mg/ml; Ethanol: 30 mg/ml; Methanol: 10 mg/ml; PBS (pH 7.2): 3 mg/ml
CAS データベース: 4676 · 4676-39-5(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H315 (66.7%): Causes skin irritation [Warning Skin corrosion/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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Chemical: 2-Propanone, 1-(1,3-benzodioxol-5-yl)-

List I Chemical: A chemical specified by regulation that, in addition to legitimate uses, is used in manufacturing a controlled substance in violation of the Act and is important to the manufacture of a controlled substance. (21 eCFR 1310.02)

Other Safety InformationIMAP assessments - 2-Propanone, 1-(1,3-benzodioxol-5-yl)-: Human health tier I assessment

Hazards SummaryAn irritant; [Acros Organics MSDS] See Piperonyl isobutyrate, Piperonyl acetone, and 1'-Hydroxysafrole.

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)

安全データ

危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H315

化学と産業

用途と製造

DEA Listed Chemicals · 2 件

3,4-Methylenedioxyphenyl-2-propanone

A chemical specified by regulation that, in addition to legitimate uses, is used in manufacturing a controlled substance in violation of the Act and is important to the manufacture of a controlled substance. (21 eCFR 1310.02)

応用分野 · 2 件

説明Piperonyl methyl ketone (Item No. 13892) is an analytical reference standard categorized as a precursor in the synthesis of methylenedioxy phenethylamines and amphetamines, including 3,4-MDMA (Item Nos. ISO60190 | 13971). Piperonyl methyl ketone is also a potential impurity found in illicit preparations of methylenedioxy phenethylamines. This product is intended for research and forensic applications.

使用Metabolite of 3,4-Methylenedioxyethylamphetamine (MDE) and 3,4-(Methylenedioxy)methamphetamine (MDMA).