3,4-Methylenedioxyphenyl-2-propanone

HCID 78407CAS 4676-39-5

기본 정보

표준 SMILES: CC(=O)Cc1ccc2c(c1)OCO2
InChIKey: XIYKRJLTYKUWAM-UHFFFAOYSA-N
분자식: C10H10O3
평균 분자량: 178.18 g/mol
단동위원소 질량: 178.06299418

이름 및 식별자

우선 이름: 3,4-Methylenedioxyphenyl-2-propanone
IUPAC: 1-(1,3-benzodioxol-5-yl)propan-2-one
영어명: Piperonyl methyl ketone
분자식: C10H10O3
분자량: 178.18

이름 및 동의어

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)-

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 35.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 202

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Other Aromatic Compounds

Physical DescriptionLiquid; [Acros Organics MSDS]

물리화학적 성질

녹는점: 87 · 87-88 °C
끓는 점: 270.41 °C · 270.41°C (rough estimate)
밀도: 1 · 1,2 g/cm3
굴절률: 1.537 · 1.5370 (estimate)
용해도: 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

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

Regulatory Information · 2건

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%)

안전 데이터

신호 어: Warning
유해·위험 문구: 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H315

화학 및 산업

용도 및 제조

DEA Listed Chemicals · 2건

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)

응용 분야 · 2건

개요Piperonyl 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.

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