chempirical

Isoamyl butyrate

C9H18O2CAS 106-27-4158.24 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C9H18O2
Molar mass
158.24 g/mol
Exact mass
158.1307 Da
Density
0.86 g/mL (at 154 °C)
Melting point
−73.2 °C
Boiling point
179 °C
logP
2.38Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
5

Identifiers

CAS number
106-27-4
SMILES
CCCC(=O)OCCC(C)C
InChIKey
PQLMXFQTAMDXIZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3

Weigh it out

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Names and synonyms

13 names · show all
  • Butanoic acid, 3-methylbutyl ester
  • Butyric acid, isopentyl ester
  • Isopentyl alcohol, butyrate
  • Isoamyl butanoate
  • Isopentyl butyrate
  • 3-Methylbutyl butyrate
  • Isoamyl butylate
  • Isopentyl butanoate
  • 3-Methylbutyl n-butyrate
  • 3-Methylbutyl butanoate
  • Butyric acid 3-methylbutyl ester
  • NSC 6548
  • 3-Methyl-1-butyl butanoate

Work with Isoamyl butyrate

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

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 Isoamyl isobutyrate2050-01-3

Elsewhere

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