chempirical

Pentyl butyrate

C9H18O2CAS 540-18-1158.24 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
0.8823 g/mL (at 0 °C)
Melting point
−73.2 °C
Boiling point
186.4 °C
logP
2.52Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
6

Identifiers

CAS number
540-18-1
SMILES
CCCCCOC(=O)CCC
InChIKey
CFNJLPHOBMVMNS-UHFFFAOYSA-N
InChI
InChI=1S/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3

Weigh it out

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

Names and synonyms

10 names
  • Butanoic acid, pentyl ester
  • Butyric acid, pentyl ester
  • Amyl butyrate
  • n-Amyl butyrate
  • n-Pentyl n-butyrate
  • Pentyl butanoate
  • 1-Pentyl butyrate
  • n-Pentyl butyrate
  • NSC 7935
  • n-Pentyl butanoate

Work with Pentyl 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

Similar compounds

Octyl butyrate110-39-496 % similar Hexyl butyrate2639-63-696 % similar Heptyl butyrate5870-93-996 % similar Butyl butyrate109-21-788 % similar Pentyl pentanoate2173-56-084 % similar Pentyl hexanoate540-07-884 % similar Dioctyl adipate123-79-581 % similar Decyl decanoate1654-86-081 % 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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