chempirical

1-[3,5-Bis(acetyloxy)phenyl]ethanone

C12H12O5CAS 35086-59-0236.22 g/mol

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EsterKetone

Properties

Molecular formula
C12H12O5
Molar mass
236.22 g/mol
Exact mass
236.0685 Da
Melting point
93 °C
Boiling point
165–168 °C (at 0.6 Torr)
logP
1.74Crippen estimate
Polar surface area
69.7 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
3

Identifiers

CAS number
35086-59-0
SMILES
CC(=O)Oc1cc(OC(C)=O)cc(C(C)=O)c1
InChIKey
QODJHYBESCIPOG-UHFFFAOYSA-N
InChI
InChI=1S/C12H12O5/c1-7(13)10-4-11(16-8(2)14)6-12(5-10)17-9(3)15/h4-6H,1-3H3

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Names and synonyms

5 names
  • Ethanone, 1-[3,5-bis(acetyloxy)phenyl]-
  • Acetophenone, 3′,5′-dihydroxy-, diacetate
  • 3,5-Diacetoxyacetophenone
  • 3′,5′-Diacetoxyacetophenone
  • (3-Acetyl-5-acetyloxyphenyl) acetate

Work with 1-[3,5-Bis(acetyloxy)phenyl]ethanone

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

1-[3-(Acetyloxy)phenyl]ethanone2454-35-569 % similar 1-[4-(Acetyloxy)phenyl]ethanone13031-43-167 % similar 3′,5′-Dimethoxyacetophenone39151-19-460 % similar 1,3-Dihydroxybenzene diacetate108-58-757 % similar 1,1′,1′′-(1,3,5-Benzenetriyl)tris[ethanone]779-90-854 % similar Phenyl acetate122-79-248 % similar 1-[4-(Acetyloxy)-3-[(acetyloxy)methyl]phenyl]ethanone24085-06-148 % similar 1-[3,5-Bis(phenylmethoxy)phenyl]ethanone28924-21-247 % similar

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

Same formula

Pmk glycidate13605-48-6 3-[4-(Acetyloxy)-3-methoxyphenyl]-2-propenoic acid2596-47-6 6,7,8-Trimethoxycoumarin6035-49-0 (2E)-4-(3,4-Dimethoxyphenyl)-4-oxo-2-butenoic acid80937-23-1

Elsewhere

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