chempirical

Isobutyl isobutyrate

C8H16O2CAS 97-85-8144.21 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C8H16O2
Molar mass
144.21 g/mol
Exact mass
144.1150 Da
Density
0.875 g/mL (at 0 °C)
Melting point
−80.66 °C
Boiling point
148.6 °C
logP
1.84Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Identifiers

CAS number
97-85-8
SMILES
CC(C)COC(=O)C(C)C
InChIKey
RXGUIWHIADMCFC-UHFFFAOYSA-N
InChI
InChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3

Weigh it out

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

Names and synonyms

8 names
  • Propanoic acid, 2-methyl-, 2-methylpropyl ester
  • Isobutyric acid, isobutyl ester
  • 2-Methylpropyl isobutyrate
  • 2-Methylpropyl 2-methylpropanoate
  • 2-Methylpropyl 2-methylpropionate
  • 2-Methylpropionic acid isobutyl ester
  • Isobutyl isobutanoate
  • NSC 6538

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

Similar compounds

Isoamyl isobutyrate2050-01-363 % similar Isobutyl (R)-2-hydroxypropionate61597-96-461 % similar Isobutyl L-(-)-2-chloropropionate83261-15-861 % similar Propyl isobutyrate644-49-559 % similar Ethyl isobutyrate97-62-158 % similar Diisobutyl carbonate539-92-456 % similar Butyl isobutyrate97-87-055 % similar Isobutyl acetate110-19-052 % similar

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

Same formula

2-Ethylbutyl acetate10031-87-5 Cyclohexanedimethanol105-08-8 Isoamyl propionate105-68-0 1,1-Diethoxy-2-butene10602-34-3 Methyl heptanoate106-73-0 4-Methyl-2-pentyl acetate108-84-9 Butyl butyrate109-21-7 2-Methylheptanoic acid1188-02-9

Elsewhere

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