chempirical

3,4-Methylenedioxyphenylpropan-2-one

C10H10O3CAS 4676-39-5178.19 g/mol

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OOO
AcetalEtherKetone

Properties

Molecular formula
C10H10O3
Molar mass
178.19 g/mol
Exact mass
178.0630 Da
Melting point
87–88 °C
Boiling point
156 °C (at 11 Torr)
logP
1.55Crippen estimate
Polar surface area
35.5 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Identifiers

CAS number
4676-39-5
SMILES
CC(=O)Cc1ccc2c(c1)OCO2
InChIKey
XIYKRJLTYKUWAM-UHFFFAOYSA-N
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

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Names and synonyms

15 names · show all
  • 2-Propanone, 1-(1,3-benzodioxol-5-yl)-
  • 2-Propanone, 1-[3,4-(methylenedioxy)phenyl]-
  • 2-Propanone, [3,4-(methylenedioxy)phenyl]-
  • 1-(1,3-Benzodioxol-5-yl)-2-propanone
  • 1-(Acetonyl)-3,4-methylenedioxybenzene
  • 5-Acetonyl-1,3-benzodioxole
  • 3,4-Methylenedioxybenzyl methyl ketone
  • Methyl piperonyl ketone
  • 3,4-Methylenedioxyphenyl-2-propanone
  • 1-(3,4-Methylenedioxyphenyl)-2-propanone
  • 3,4-Methylenedioxyphenylacetone
  • (1,3-Benzodioxolan-5-yl)acetone
  • NSC 16688
  • 1-(2H-1,3-Benzodioxol-5-yl)propan-2-one
  • 1-(Benzo[d][1,3]dioxol-5-yl)propan-2-one

Work with 3,4-Methylenedioxyphenylpropan-2-one

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Dulcinyl55418-52-571 % similar (3,4-Dimethoxyphenyl)acetone776-99-866 % similar 1,3-Benzodioxole-5-acetic acid2861-28-161 % similar Piperonyl acetate326-61-458 % similar Guaiacylacetone2503-46-055 % similar 1-(3,4-Dihydroxyphenyl)-2-propanone2503-44-851 % similar 5-Acetyl-1,3-benzodioxole3162-29-651 % similar 1,3-Benzodioxole-5-propanoic acid2815-95-450 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

trans-2-Methoxycinnamic acid1011-54-7 1-[4-(Acetyloxy)phenyl]ethanone13031-43-1 Ethyl benzoylformate1603-79-8 3-Benzoylpropionic acid2051-95-8 2-(Acetyloxy)-1-phenylethanone2243-35-8 1-[3-(Acetyloxy)phenyl]ethanone2454-35-5 3,4-Methylenedioxypropiophenone28281-49-4 1-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethanone2879-20-1

Elsewhere

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