3,4-Methylenedioxyphenyl-2-propanone

HCID 78407

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 4676-39-5
Standard SMILES: CC(=O)Cc1ccc2c(c1)OCO2
InChIKey: XIYKRJLTYKUWAM-UHFFFAOYSA-N
Molecular formula: C10H10O3
Average molar mass: 178.18 g/mol
Monoisotopic mass: 178.06299418

Names & identifiers

Preferred name: 3,4-Methylenedioxyphenyl-2-propanone
IUPAC: 1-(1,3-benzodioxol-5-yl)propan-2-one
English name: Piperonyl methyl ketone
Molecular formula: C10H10O3
Molecular weight: 178.18

Names & synonyms

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)-

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 202

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Other Aromatic Compounds

Physical DescriptionLiquid; [Acros Organics MSDS]

Physicochemical properties

Melting point: 87 · 87-88 °C
Boiling point: 270.41 °C · 270.41°C (rough estimate)
Density: 1 · 1,2 g/cm3
refractive index: 1.537 · 1.5370 (estimate)
solubility: 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 DataBase Reference: 4676 · 4676-39-5(CAS DataBase Reference)
FDA UNII: 80 F81BT · PNA80F81BT
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H335-H319
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Safety & regulation

GHS classification

GHS Classification · 5 items

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.

Hazard information

Regulatory Information · 2 items

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%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H335-H319
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Chemistry & industry

Uses & manufacturing

DEA Listed Chemicals · 2 items

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)

Applications · 2 items

DescriptionPiperonyl 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.

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