Isoamyl hexanoate
Properties
- Molecular formula
- C11H22O2
- Molar mass
- 186.29 g/mol
- Exact mass
- 186.1620 Da
- Density
- 0.858–0.863 g/mL
- Boiling point
- 225.5 °C
- logP
- 3.16Crippen estimate
- Polar surface area
- 26.3 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 7
Hazards
Not classified as hazardous under GHS by 1,632 ECHA notifiers. Aggregated from 1,632 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Identifiers
CAS number
2198-61-0SMILES
CCCCCC(=O)OCCC(C)CInChIKey
XVSZRAWFCDHCBP-UHFFFAOYSA-NInChI
InChI=1S/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
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
Isooctyl palmitate1341-38-479 % similar
Isoamyl butyrate106-27-477 % similar
Isobutyl hexanoate105-79-372 % similar
Pentyl hexanoate540-07-868 % similar
Propyl hexanoate626-77-768 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.