chempirical

Maltol isobutyrate

C10H12O4CAS 65416-14-0196.20 g/mol

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Ester

Properties

Molecular formula
C10H12O4
Molar mass
196.20 g/mol
Exact mass
196.0736 Da
logP
1.51Crippen estimate
Polar surface area
56.5 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Identifiers

CAS number
65416-14-0
SMILES
Cc1occc(=O)c1OC(=O)C(C)C
InChIKey
VSBHYRPUJHEOBE-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O4/c1-6(2)10(12)14-9-7(3)13-5-4-8(9)11/h4-6H,1-3H3

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Names and synonyms

3 names
  • Propanoic acid, 2-methyl-, 2-methyl-4-oxo-4H-pyran-3-yl ester
  • (2-Methyl-4-oxopyran-3-yl) 2-methylpropanoate
  • 2-Methyl-4-oxo-4H-pyran-3-yl 2-methylpropanoate

Work with Maltol 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

Maltol propionate68555-63-558 % similar Maltol118-71-841 % similar Benzyl isobutyrate103-28-636 % similar Methyl 2-methylfuran-3-carboxylate6141-58-836 % similar 2-Methyl-3-furancarboxylic acid6947-94-034 % similar 3-(Benzyloxy)-4-oxo-4H-pyran-2-carboxylic acid119736-16-233 % similar 2-Phenylethyl isobutyrate103-48-033 % similar 3-(Acetylthio)-2-methylfuran55764-25-533 % similar

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

Same formula

3-(4-Hydroxymethylphenoxy)propionic acid101366-61-4 Dihydroferulic acid1135-23-5 2-(4-Methoxyphenoxy)propionic acid13794-15-5 2,5-Dimethoxyphenylacetic acid1758-25-4 Methyl 2,6-dimethoxybenzoate2065-27-2 2,3,4-Trimethoxybenzaldehyde2103-57-3 Methyl 3,5-dimethoxybenzoate2150-37-0 Methyl 3,4-dimethoxybenzoate2150-38-1

Elsewhere

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