CAS 4676-39-5|1-(1,3-benzodioxol-5-yl)propan-2-one|1-(2H-1,3-benzodioxol-5-yl)propan-2-one|1-(2H-1,3-benzodioxol-5-yl)propan-2-one|3,4-methylenedioxyphenyl-2-propanone|3,4-Methylenedioxyphenylpropan...

General Information

Structure

Molecular Formula

C₁₀H₁₀O₃

Molecular Mass

178.1846

Exact Mass

178.06299418

Charge

InChI

InChI=1S/C10H10O3/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5H,4,6H2,1H3

InChIKey

XIYKRJLTYKUWAM-UHFFFAOYSA-N

Canonic Smiles

CC(=O)Cc1ccc2c(c1)OCO2

Isomeric Smiles

O=C(C)Cc1ccc2OCOc2c1

Calculated Properties

JChem

Acid pKa

15.371009

H Acceptors

H Donor

LogD (pH = 5.5)

1.5638531

LogD (pH = 7.4)

1.5638531

Log P

1.5638531

Molar Refractivity

46.6836

Polarizability

18.396915

Polar Surface Area

35.53

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Wikipedia

3,4-Methylenedioxyphenylpropan-2-one

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

1-(1,3-benzodioxol-5-yl)propan-2-one3,4-methylenedioxyphenyl-2-propanone3,4-Methylenedioxyphenylpropan-2-one1-(3,4-Methylenedioxyphenyl)-2-propanone1-(1,3-Benzodioxol-5-yl)-2-propanone3,4-Methylenedioxybenzyl Methyl Ketone3,4-MethylenedioxyphenylacetoneMethyl Piperonyl KetonePiperonylacetoneNSC 1668834-Methylenedioxyphenyl-2-propanone

IUPAC name

1-(2H-1,3-benzodioxol-5-yl)propan-2-one

IUPAC Traditional name

1-(2H-1,3-benzodioxol-5-yl)propan-2-one

Names and Identifiers

Registration numbers

CAS Number

4676-39-5

Chemspider ID

70776

PubChem CID

78407