chempirical

Isoamyl isobutyrate

C9H18O2CAS 2050-01-3158.24 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C9H18O2
Molar mass
158.24 g/mol
Exact mass
158.1307 Da
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
2050-01-3
SMILES
CC(C)CCOC(=O)C(C)C
InChIKey
VFTGLSWXJMRZNB-UHFFFAOYSA-N
InChI
InChI=1S/C9H18O2/c1-7(2)5-6-11-9(10)8(3)4/h7-8H,5-6H2,1-4H3

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Names and synonyms

9 names
  • Isopentyl alcohol, isobutyrate
  • 3-Methylbutyl isobutyrate
  • Isopentyl isobutyrate
  • Propanoic acid, 2-methyl-, 3-methylbutyl ester
  • Isobutyric acid, isopentyl ester
  • 3-Methyl-1-butyl isobutyrate
  • 3-Methylbutyl 2-methylpropanoate
  • Isoamyl 2-methylpropanoate
  • Isoamyl isobutanoate

Work with Isoamyl 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

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

PubChem CAS Common Chemistry NIST WebBook