chempirical

Piperonyl isobutyrate

C12H14O4CAS 5461-08-5222.24 g/mol

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AcetalEsterEther

Properties

Molecular formula
C12H14O4
Molar mass
222.24 g/mol
Exact mass
222.0892 Da
logP
2.11Crippen estimate
Polar surface area
44.8 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
3

Identifiers

CAS number
5461-08-5
SMILES
CC(C)C(=O)OCc1ccc2c(c1)OCO2
InChIKey
RQULTIASPCVEFO-UHFFFAOYSA-N
InChI
InChI=1S/C12H14O4/c1-8(2)12(13)14-6-9-3-4-10-11(5-9)16-7-15-10/h3-5,8H,6-7H2,1-2H3

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

Names and synonyms

4 names
  • Propanoic acid, 2-methyl-, 1,3-benzodioxol-5-ylmethyl ester
  • NSC 23947
  • Isobutyric acid, piperonyl ester
  • 1,3-Benzodioxol-5-ylmethyl 2-methylpropanoate

Work with Piperonyl isobutyrate

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

Piperonyl acetate326-61-463 % similar Benzyl isobutyrate103-28-656 % similar 3,4-Methylenedioxyphenylpropan-2-one4676-39-550 % similar Dulcinyl55418-52-548 % similar Helional1205-17-047 % similar 1,3-Benzodioxole-5-acetic acid2861-28-147 % similar 2-Phenylethyl isobutyrate103-48-045 % similar 1,3-Benzodioxole-5-propanoic acid2815-95-444 % similar

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

Same formula

Diglycidyl resorcinol ether101-90-6 Monobutyl phthalate131-70-4 Isobutavan20665-85-4 5-tert-Butylisophthalic acid2359-09-3 Ethyl 3-(4-methoxyphenyl)-3-oxopropanoate2881-83-6 Ethyl ferulate4046-02-0 1,4-Benzenedipropanoic acid4251-21-2 Diethyl terephthalate636-09-9

Elsewhere

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