Butyl hexanoate

C₁₀H₂₀O₂CAS 626-82-4172.27 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₀H₂₀O₂
Molar mass: 172.27 g/mol
Exact mass: 172.1463 Da
Density: 0.8821 g/mL (at 0 °C)
Melting point: −64.3 °C
Boiling point: 208 °C
logP: 2.91Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 7

Identifiers

CAS number

626-82-4

SMILES

CCCCCC(=O)OCCCC

InChIKey

RPRPDTXKGSIXMD-UHFFFAOYSA-N

InChI

InChI=1S/C10H20O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H2,1-2H3

Weigh it out

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

Names and synonyms

4 names

Hexanoic acid, butyl ester
Butyl caproate
n-Butyl hexanoate
NSC 4022

Work with Butyl 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

Butyl laurate106-18-396 % similar Butyl myristate110-36-196 % similar Butyl palmitate111-06-896 % similar Butyl stearate123-95-596 % similar Butyl decanoate30673-36-096 % similar Butyl octanoate589-75-396 % similar Dibutyl adipate105-99-796 % similar Dibutyl sebacate109-43-392 % similar

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

Same formula

2-Ethylhexyl acetate103-09-3 Isobutyl hexanoate105-79-3 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

Elsewhere

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