chempirical

1-[4-(Acetyloxy)-3-[(acetyloxy)methyl]phenyl]ethanone

C13H14O5CAS 24085-06-1250.25 g/mol

Open in Covalent MOL file
OOOOO
EsterKetone

Properties

Molecular formula
C13H14O5
Molar mass
250.25 g/mol
Exact mass
250.0841 Da
Boiling point
150–160 °C (at 0.3 Torr)
logP
1.88Crippen estimate
Polar surface area
69.7 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
4

Identifiers

CAS number
24085-06-1
SMILES
CC(=O)OCc1cc(C(C)=O)ccc1OC(C)=O
InChIKey
FMKMEWWKBLDKST-UHFFFAOYSA-N
InChI
InChI=1S/C13H14O5/c1-8(14)11-4-5-13(18-10(3)16)12(6-11)7-17-9(2)15/h4-6H,7H2,1-3H3

Weigh it out

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

Names and synonyms

5 names
  • Ethanone, 1-[4-(acetyloxy)-3-[(acetyloxy)methyl]phenyl]-
  • Acetophenone, 4′-hydroxy-3′-(hydroxymethyl)-, diacetate
  • 4-Acetoxy-3-((acetoxy)methyl)acetophenone
  • 2-Acetoxy-5-acetylbenzyl acetate
  • [5-Acetyl-2-(acetyloxy)phenyl]methyl acetate

Work with 1-[4-(Acetyloxy)-3-[(acetyloxy)methyl]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-[4-(Acetyloxy)phenyl]ethanone13031-43-151 % similar 1-[3-(Acetyloxy)phenyl]ethanone2454-35-550 % similar 6-Acetyltetralin774-55-050 % similar 1-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethanone2879-20-149 % similar 5-Acetyl-1,3-benzodioxole3162-29-649 % similar 1-[3,5-Bis(acetyloxy)phenyl]ethanone35086-59-048 % similar 3,4-Dimethoxyacetophenone1131-62-046 % similar Piperonyl acetate326-61-444 % similar

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

Same formula

Citrinin518-75-2 1,3-Dimethyl 2-[(4-methoxyphenyl)methylene]propanedioate7443-25-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook