chempirical

5-Acetyl-1,3-benzodioxole

C9H8O3CAS 3162-29-6164.16 g/mol

Open in Covalent MOL file
OOO
AcetalEtherKetone

Properties

Molecular formula
C9H8O3
Molar mass
164.16 g/mol
Exact mass
164.0473 Da
Melting point
85–86 °C
Boiling point
138–140 °C
logP
1.62Crippen estimate
Polar surface area
35.5 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
3162-29-6
SMILES
CC(=O)c1ccc2c(c1)OCO2
InChIKey
BMHMKWXYXFBWMI-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O3/c1-6(10)7-2-3-8-9(4-7)12-5-11-8/h2-4H,5H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

15 names · show all
  • Ethanone, 1-(1,3-benzodioxol-5-yl)-
  • Acetophenone, 3′,4′-(methylenedioxy)-
  • Acetophenone, 3,4-methylenedioxy-
  • 1-(1,3-Benzodioxol-5-yl)ethanone
  • Acetopiperone
  • 1-Acetyl-3,4-(methylenedioxy)benzene
  • 3′,4′-(Methylenedioxy)acetophenone
  • 3,4-(Methylenedioxy)phenyl methyl ketone
  • Moskachan A
  • NSC 21866
  • 1-(Benzodioxol-5-yl)ethanone
  • 1-(Benz[d][1,3]dioxol-5-yl)ethanone
  • 1-(1,3-Dioxaindan-5-yl)ethan-1-one
  • 1-(Benzo[d][1,3]dioxol-5-yl)ethanone
  • 1-(2H-1,3-Benzodioxol-5-yl)ethan-1-one

Work with 5-Acetyl-1,3-benzodioxole

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethanone2879-20-180 % similar 1-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)ethan-1-one22776-09-675 % similar 3,4-Dimethoxyacetophenone1131-62-061 % similar 3,4-Methylenedioxypropiophenone28281-49-460 % similar Piperonyloyl chloride25054-53-959 % similar 1,3-Benzodioxole-5-carboxylic acid94-53-159 % similar 1-(2,3-Dihydro-5-benzofuranyl)ethanone90843-31-558 % similar 1-(6-Amino-1,3-benzodioxol-5-yl)ethanone28657-75-257 % similar

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

Same formula

Carbic anhydride129-64-6 trans-3-Hydroxycinnamic acid14755-02-3 Methyl phenylglyoxylate15206-55-0 Phenylpyruvic acid156-06-9 Methyl 4-formylbenzoate1571-08-0 2,3-Dihydrobenzofuran-2-carboxylic acid1914-60-9 Himic anhydride2746-19-2 7-Methoxy-3H-isobenzofuran-1-one28281-58-5

Elsewhere

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