Isobutyl crotonate

C8H14O2CAS 589-66-2142.20 g/mol

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OO
AlkeneEster

Properties

Molecular formula
C8H14O2
Molar mass
142.20 g/mol
Exact mass
142.0994 Da
Density
0.88–0.9 g/mL
Boiling point
171 °C
logP
1.76Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
589-66-2
SMILES
CC=CC(=O)OCC(C)C
InChIKey
XDOWKOALJBOBBL-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O2/c1-4-5-8(9)10-6-7(2)3/h4-5,7H,6H2,1-3H3

Weigh it out

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

Names and synonyms

5 names
  • 2-Butenoic acid, 2-methylpropyl ester
  • Crotonic acid, isobutyl ester
  • 2-Methylpropyl crotonate
  • Isobutyl 2-butenoate
  • 2-Butenoic acid 2-methylpropyl ester

Work with Isobutyl crotonate

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Isobutyl acrylate106-63-860 % similar Isobutyl cinnamate122-67-856 % similar Ethyl trans-crotonate623-70-155 % similar 2-Propen-1-yl 2-butenoate20474-93-550 % similar Diisobutyl carbonate539-92-450 % similar Crotonic anhydride623-68-748 % similar Crotonic anhydride78957-07-048 % similar Isobutyl acetate110-19-047 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

γ-Octalactone104-50-7 1-Methylcyclohexanecarboxylic acid1123-25-7 1-Acetylcyclohexanol1123-27-9 trans-4-Methylcyclohexanecarboxylic acid13064-83-0 tert-Butyl 3-butenoate14036-55-6 Cypionic acid140-77-2 2,5-Dimethyl-3-hexyne-2,5-diol142-30-3 Cycloheptanecarboxylic acid1460-16-8

Elsewhere

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