Isoamyl octanoate
Properties
- Molecular formula
- C13H26O2
- Molar mass
- 214.35 g/mol
- Exact mass
- 214.1933 Da
- Density
- 0.855–0.861 g/mL
- Boiling point
- 267–268 °C
- logP
- 3.94Crippen estimate
- Polar surface area
- 26.3 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 9
Hazards
Warning
- H315 Causes skin irritation25.7% of notifiers
- H319 Causes serious eye irritation24.8% of notifiers
- H335 May cause respiratory irritation23.8% of notifiers
Aggregated from 214 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
2035-99-6SMILES
CCCCCCCC(=O)OCCC(C)CInChIKey
XKWSWANXMRXDES-UHFFFAOYSA-NInChI
InChI=1S/C13H26O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-11H2,1-3H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
6 names
- Octanoic acid, 3-methylbutyl ester
- Octanoic acid, isopentyl ester
- Isopentyl alcohol, octanoate
- Isoamyl caprylate
- Isopentyl octanoate
- 3-Methylbutyl octanoate
Work with Isoamyl octanoate
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 laurate6309-51-9100 % similar
Isoamyl hexanoate2198-61-097 % similar
Isodecyl pelargonate109-32-082 % similar
Isooctyl palmitate1341-38-482 % similar
Isoamyl butyrate106-27-475 % similar
Glycol distearate627-83-871 % similar
Isobutyl hexanoate105-79-370 % similar
Butyl laurate106-18-369 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds