CAS 3162-29-6 Acetopiperone (HCID 76622)

Overview

3,4-Methylenedioxyacetophenone is a member of benzodioxoles.

Names & identifiers

Preferred name: Acetopiperone
IUPAC: 1-(1,3-benzodioxol-5-yl)ethanone
English name: 3,4-Methylenedioxyacetophenone
Molecular formula: C9H8O3
Molecular weight: 164.16

Names & synonyms

3162-29-63',4'-(Methylenedioxy)acetophenone1-(1,3-Benzodioxol-5-yl)ethanoneAcetopiperone5-Acetyl-1,3-benzodioxole1-(1,3-Benzodioxol-5-yl)ethan-1-oneEthanone, 1-(1,3-benzodioxol-5-yl)-MOSKACHAN A8JG2OH2M57EINECS 221-613-1NSC 21866NSC-21866

Show more names

1-(benzo[d][1,3]dioxol-5-yl)ethanone3,4-(Methylenedioxy)3,4-(METHYLENEDIOXY)ACETOPHENONETIMTEC-BB SBB0078583,4-MethylenedioxyacLABOTEST-BB LT00053586Paroxetine Impurity 72

AI3-30572BMHMKWXYXFBWMI-UHFFFAOYSA-DTXSID401855021-(BENZODIOXOL-5-YL)ETHANONE1-acetyl-3,4-(methylenedioxy)benzeneACETOPHENONE, 3,4-METHYLENEDIOXY-1-(BENZ(D)(1,3)DIOXOL-5-YL)ETHANONEACETOPHENONE, 3',4'-(METHYLENEDIOXY)-

Database identifiers

CAS: 3162-29-6
PubChem CID: 76622
DTXSID: DTXSID40185502
ChEMBL: CHEMBL1380211
ChEBI: CHEBI:167425
UNII: 8JG2OH2M57
EC Number: 221-613-1
Nikkaji: J150.078C

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 190

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 87 · 87-89 °C(lit.)
Boiling point: 152 · 152-155°C 15mm
Density: 1.2132 · 1.2132 (rough estimate)
refractive index: 1.526 · 1.5260 (estimate)
Flash point: 152 · 152-155°C/15mm
storage temp.: Inert atmosphere,Room Temperature
form: Crystalline Powder
color: Beige
Odor: Heavy, sweet-floral and warm-herbaceous odor
Water Solubility: Slightly soluble in water.
BRN: 139669 · 139669
InChI: InChI=1S/C9H8O3/c1-6(10)7-2-3-8-9(4-7)12-5-11-8/h2-4H,5H2,1H3
InChIKey: BMHMKWXYXFBWMI-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC=C2OCOC2=C1)C
CAS DataBase Reference: 3162 · 3162-29-6(CAS DataBase Reference)
FDA UNII: 8 JG2OH2M57 · 8JG2OH2M57
NIST Chemistry Reference: 3 · 3',4'-(Methylenedioxy)acetophenone(3162-29-6)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 37 · 37/39-26-36-24/25
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29329990 · 29329990
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29329990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 37/39-26-36-24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

Uses3′,4′-(Methylenedioxy)acetophenone was used in the synthesis of N-ethyl-1-(3,4-methylenedioxyphenyl)ethylamine.

Uses3,4-(Methylenedioxy)acetophenone is used in the synthesis of N-ethyl-1-(3,4-methylenedioxyphenyl)ethylamine.

Upstream & downstream products

Upstream raw materials

Ethanone,1-(6-bromo-1,3-benzodioxol-5-yl)-1-(1,3-Benzodioxol-5-yl)-2-bromoethan-1-one N-Methoxy-N-Methylbenzo[d][1,3]dioxole-5-carboxaMide 1-Benzo[1,3]dioxol-5-yl-ethylamine ISOSAFROLE Piperonyl acetone Diethyl ether Piperonyl aldehyde 1,3-Benzodioxole Methylmagnesium Bromide

Downstream products

CEPHALOTAXINE 4-Benzo[1,3]dioxol-5-yl-2,4-dioxo-butyric acid methyl ester 1-Benzo[1,3]dioxol-5-yl-3-(4-dimethylamino-phenyl)-propenone 2-Oxazolecarboxylic acid, 5-(1,3-benzodioxol-5-yl)-, ethyl ester

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

郑州阿尔法化工有限公司+86-18530059196 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]

Additional notes

DefinitionChEBI: 3,4-Methylenedioxyacetophenone is a member of benzodioxoles.

Related reactions

45 records

New reaction record

HRID 41930As reactantuspto-grants-2013_09

HRID 339647As reactantuspto-grants-2014_11

HRID 486888As reactantuspto-grants-1994_03

HRID 486937As reactantuspto-grants-1994_03

HRID 486941As reactantuspto-grants-1994_03

HRID 561467As reactantuspto-grants-2011_11

HRID 613083As reactantuspto-grants-1999_12

HRID 672995As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

Compound notes

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Basic information