Isobutyl hexanoate

C10H20O2CAS 105-79-3172.27 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C10H20O2
Molar mass
172.27 g/mol
Exact mass
172.1463 Da
Density
0.854–0.858 g/mL
Boiling point
200 °C
logP
2.77Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
6

Hazards

Warning
Irritant (GHS07)

Aggregated from 188 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number
105-79-3
SMILES
CCCCCC(=O)OCC(C)C
InChIKey
UXUPPWPIGVTVQI-UHFFFAOYSA-N
InChI
InChI=1S/C10H20O2/c1-4-5-6-7-10(11)12-8-9(2)3/h9H,4-8H2,1-3H3

Weigh it out

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

Names and synonyms

4 names
  • Hexanoic acid, 2-methylpropyl ester
  • Hexanoic acid, isobutyl ester
  • Isobutyl caproate
  • 2-Methylpropyl hexanoate

Work with Isobutyl 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

Diisobutyl adipate141-04-885 % similar Isobutyl butyrate539-90-275 % similar Isoamyl hexanoate2198-61-072 % similar Isoamyl octanoate2035-99-670 % similar Isoamyl laurate6309-51-970 % similar Isodecyl pelargonate109-32-066 % similar Isooctyl palmitate1341-38-466 % similar Propylene glycol monostearate1323-39-365 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Ethylhexyl acetate103-09-3 Ethyl octanoate106-32-1 Hydroxycitronellal107-75-5 Octyl acetate112-14-1 4-Ethyloctanoic acid16493-80-4 1,1-Diethoxycyclohexane1670-47-9 Methyl nonanoate1731-84-6 Pentyl pentanoate2173-56-0

Elsewhere

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