chempirical

Isobutyl isovalerate

C9H18O2CAS 589-59-3158.24 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C9H18O2
Molar mass
158.24 g/mol
Exact mass
158.1307 Da
Melting point
110 °C
Boiling point
168.5 °C
logP
2.23Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
4

Identifiers

CAS number
589-59-3
SMILES
CC(C)COC(=O)CC(C)C
InChIKey
KEBDNKNVCHQIJU-UHFFFAOYSA-N
InChI
InChI=1S/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H,5-6H2,1-4H3

Weigh it out

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

Names and synonyms

9 names
  • Butanoic acid, 3-methyl-, 2-methylpropyl ester
  • Isovaleric acid, isobutyl ester
  • 2-Methylpropyl 3-methylbutyrate
  • 2-Methylpropyl isovalerate
  • Isobutyl 3-methylbutyrate
  • Isobutyl isopentanoate
  • 2-Methylpropyl 3-methylbutanoate
  • Isobutyl 3-methylbutanoate
  • NSC 6993

Work with Isobutyl isovalerate

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

Ethyl isovalerate108-64-565 % similar Diisobutyl adipate141-04-865 % similar Isobutyl propionate540-42-165 % similar Isobutyl butyrate539-90-263 % similar Isoamyl isovalerate659-70-163 % similar Isovaleric anhydride1468-39-963 % similar Isobutyl acetoacetate7779-75-159 % similar Methyl isovalerate556-24-158 % similar

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

Same formula

Isoamyl butyrate106-27-4 Ethyl heptanoate106-30-9 Butyl isovalerate109-19-3 Methyl octanoate111-11-5 Pelargonic acid112-05-0 Heptyl acetate112-06-1 (±)-Butyl 2-methylbutanoate15706-73-7 4-Methyl-2-pentyl-1,3-dioxolane1599-49-1

Elsewhere

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