Pentyl hexanoate

C₁₁H₂₂O₂CAS 540-07-8186.29 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₁H₂₂O₂
Molar mass: 186.29 g/mol
Exact mass: 186.1620 Da
Density: 0.8801 g/mL (at 0 °C)
Melting point: −47 °C
Boiling point: 226 °C
logP: 3.30Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 8

Identifiers

CAS number

540-07-8

SMILES

CCCCCOC(=O)CCCCC

InChIKey

WRFZKAGPPQGDDQ-UHFFFAOYSA-N

InChI

InChI=1S/C11H22O2/c1-3-5-7-9-11(12)13-10-8-6-4-2/h3-10H2,1-2H3

Weigh it out

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

Names and synonyms

9 names

Hexanoic acid, pentyl ester
Amyl capronate
Pentyl caproate
n-Pentyl hexanoate
NSC 46119
NSC 53794
Amyl caproate
n-Amyl caproate
Amyl hexanoate

Work with Pentyl hexanoate

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

Dioctyl adipate123-79-596 % similar Decyl decanoate1654-86-096 % similar Dioctyl decanedioate2432-87-396 % similar Stearyl stearate2778-96-396 % similar Myristyl myristate3234-85-396 % similar Decyl laurate36528-28-696 % similar Dinonyl sebacate4121-16-896 % similar Cetyl palmitate540-10-396 % similar

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

Same formula

Hexyl 2-methylbutanoate10032-15-2 Methyl decanoate110-42-9 Undecylic acid112-37-8 Ethyl nonanoate123-29-5 2,2-Dimethylnonanoic acid14250-75-0 Nonyl acetate143-13-5 Isoamyl hexanoate2198-61-0 2-Ethylhexyl glycidyl ether2461-15-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia