chempirical

Vanillin isobutyrate

C12H14O4CAS 20665-85-4222.24 g/mol

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AldehydeEsterEther

Properties

Molecular formula
C12H14O4
Molar mass
222.24 g/mol
Exact mass
222.0892 Da
Density
1.11–1.136 g/mL
Melting point
29–30 °C
logP
2.07Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
4

Hazards

Not classified as hazardous under GHS by 1,566 ECHA notifiers. Aggregated from 1,566 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
20665-85-4
SMILES
COc1cc(C=O)ccc1OC(=O)C(C)C
InChIKey
BGKAKRUFBSTALK-UHFFFAOYSA-N
InChI
InChI=1S/C12H14O4/c1-8(2)12(14)16-10-5-4-9(7-13)6-11(10)15-3/h4-8H,1-3H3

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Names and synonyms

6 names
  • Isobutavan
  • Propanoic acid, 2-methyl-, 4-formyl-2-methoxyphenyl ester
  • Isobutyric acid, ester with vanillin
  • Vanillin, isobutyrate
  • 4-Isobutyroyloxy-3-methoxybenzaldehyde
  • (4-Formyl-2-methoxyphenyl) 2-methylpropanoate

Work with Vanillin 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

Acetovanillin881-68-564 % similar Veratraldehyde120-14-962 % similar 4-(Difluoromethoxy)-3-methoxybenzaldehyde162401-70-956 % similar 4-Ethoxy-3-methoxybenzaldehyde120-25-252 % similar 3-Methoxy-4-methylbenzaldehyde24973-22-650 % similar 4-Methoxy-3-methylbenzaldehyde32723-67-450 % similar 3-Methoxy-4-propoxy-benzaldehyde57695-98-450 % similar Methyl 5-formyl-2-methoxybenzoate78515-16-950 % similar

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

Same formula

Diglycidyl resorcinol ether101-90-6 Monobutyl phthalate131-70-4 5-tert-Butylisophthalic acid2359-09-3 1,4-Bis(2,3-epoxypropoxy)benzene2425-01-6 2-Oxohexahydro-2H-3,5-methanocyclopenta[b]furan-6-yl Methacrylate254900-07-7 3-(3-Methoxy-phenyl)-3-oxo-propionic acid ethyl ester27834-99-7 Ethyl 3-(4-methoxyphenyl)-3-oxopropanoate2881-83-6 tert-Butyl hydrogen phthalate33693-84-4

Elsewhere

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