Isoamyl hexanoate

C₁₁H₂₂O₂CAS 2198-61-0186.29 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₁H₂₂O₂
Molar mass: 186.29 g/mol
Exact mass: 186.1620 Da
Boiling point: 225.5 °C
logP: 3.16Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 7

Identifiers

CAS number

2198-61-0

SMILES

CCCCCC(=O)OCCC(C)C

InChIKey

XVSZRAWFCDHCBP-UHFFFAOYSA-N

InChI

InChI=1S/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3

Weigh it out

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

Names and synonyms

7 names

Hexanoic acid, 3-methylbutyl ester
Hexanoic acid, isopentyl ester
Isopentyl alcohol, hexanoate
Isoamyl caproate
3-Methylbutyl hexanoate
Isopentyl hexanoate
Isopentyl caproate

Work with Isoamyl 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

Isoamyl octanoate2035-99-697 % similar Isoamyl laurate6309-51-997 % similar Isodecyl pelargonate109-32-079 % similar Isoamyl butyrate106-27-477 % similar Isobutyl hexanoate105-79-372 % similar Propyl hexanoate626-77-768 % similar Butyl hexanoate626-82-468 % similar Glycol distearate627-83-868 % 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 Nonyl acetate143-13-5 2-Ethylhexyl glycidyl ether2461-15-6 7-Methoxy-3,7-dimethyloctanal3613-30-7 Pentyl hexanoate540-07-8

Elsewhere

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