chempirical

Ethyl 6-bromohexanoate

C8H15BrO2CAS 25542-62-5223.11 g/mol

Open in Covalent MOL file
OOBr
Alkyl halideEster

Properties

Molecular formula
C8H15BrO2
Molar mass
223.11 g/mol
Exact mass
222.0255 Da
Density
1.241 g/mL (at 23 °C)
Melting point
33 °C
Boiling point
128–130 °C (at 16 Torr)
logP
2.50Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
6

Identifiers

CAS number
25542-62-5
SMILES
CCOC(=O)CCCCCBr
InChIKey
DXBULVYHTICWKT-UHFFFAOYSA-N
InChI
InChI=1S/C8H15BrO2/c1-2-11-8(10)6-4-3-5-7-9/h2-7H2,1H3

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

Names and synonyms

4 names
  • Hexanoic acid, 6-bromo-, ethyl ester
  • Ethyl 6-bromocaproate
  • 6-Bromohexanoic acid ethyl ester
  • 5-Carbethoxypentyl bromide

Work with Ethyl 6-bromohexanoate

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl 9-bromononanoate28598-81-4100 % similar Ethyl 7-bromoheptanoate29823-18-5100 % similar Ethyl 8-bromooctanoate29823-21-0100 % similar Ethyl 5-bromovalerate14660-52-796 % similar Diethyl sebacate110-40-777 % similar Diethyl pimelate2050-20-677 % similar Diethyl suberate2050-23-977 % similar Diethyl azelate624-17-977 % similar

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

Same formula

1,1-Dimethylethyl 4-bromobutanoate110661-91-1 8-Bromooctanoic acid17696-11-6 1,1-Dimethylethyl 2-bromo-2-methylpropanoate23877-12-5 2-Bromooctanoic acid2623-82-7 Ethyl 2-bromohexanoate615-96-3

Elsewhere

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