Heptyl butyrate

C₁₁H₂₂O₂CAS 5870-93-9186.29 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₁H₂₂O₂
Molar mass: 186.29 g/mol
Exact mass: 186.1620 Da
Density: 0.88 g/mL
Melting point: −57.5 °C
Boiling point: 225.8 °C
logP: 3.30Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 8

Identifiers

CAS number

5870-93-9

SMILES

CCCCCCCOC(=O)CCC

InChIKey

JPQHLIYIQARLQM-UHFFFAOYSA-N

InChI

InChI=1S/C11H22O2/c1-3-5-6-7-8-10-13-11(12)9-4-2/h3-10H2,1-2H3

Weigh it out

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

Names and synonyms

3 names

Butanoic acid, heptyl ester
Butyric acid, heptyl ester
Heptyl butanoate

Work with Heptyl 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 Hexyl butyrate2639-63-6100 % 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

Hexyl 2-methylbutanoate10032-15-2 Methyl decanoate110-42-9 Undecylic acid112-37-8 Ethyl nonanoate123-29-5 2,2-Dimethylnonanoic acid14250-75-0 Nonyl acetate143-13-5 Isoamyl hexanoate2198-61-0 2-Ethylhexyl glycidyl ether2461-15-6

Elsewhere

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