Hexyl butyrate

C₁₀H₂₀O₂CAS 2639-63-6172.27 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₀H₂₀O₂
Molar mass: 172.27 g/mol
Exact mass: 172.1463 Da
Density: 0.8825 g/mL (at 0 °C)
Melting point: −78 °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

2639-63-6

SMILES

CCCCCCOC(=O)CCC

InChIKey

XAPCMTMQBXLDBB-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

7 names

Butanoic acid, hexyl ester
Butyric acid, hexyl ester
Hexyl butanoate
n-Hexyl butanoate
n-Hexyl n-butyrate
n-Hexyl butyrate
1-Hexyl butyrate

Work with Hexyl butyrate

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

Octyl butyrate110-39-4100 % similar Heptyl butyrate5870-93-9100 % similar Pentyl butyrate540-18-196 % similar Dioctyl adipate123-79-585 % similar Decyl decanoate1654-86-085 % similar Dioctyl decanedioate2432-87-385 % similar Stearyl stearate2778-96-385 % similar Myristyl myristate3234-85-385 % 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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