Ethyl 2-bromooctanoate

C₁₀H₁₉BrO₂CAS 5445-29-4251.16 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₁₀H₁₉BrO₂
Molar mass: 251.16 g/mol
Exact mass: 250.0568 Da
Boiling point: 137–140 °C (at 25 Torr)
logP: 3.28Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 7

Identifiers

CAS number

5445-29-4

SMILES

CCCCCCC(Br)C(=O)OCC

InChIKey

JIQJOKSCSVMZAN-UHFFFAOYSA-N

InChI

InChI=1S/C10H19BrO2/c1-3-5-6-7-8-9(11)10(12)13-4-2/h9H,3-8H2,1-2H3

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

Names and synonyms

5 names

Octanoic acid, 2-bromo-, ethyl ester
Ethyl α-bromocaprylate
α-Bromocaprylic acid ethyl ester
NSC 21989
2-Bromo-octanoic acid ethyl ester

Work with Ethyl 2-bromooctanoate

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 2-bromotetradecanoate14980-92-8100 % similar Ethyl 2-bromohexanoate615-96-387 % similar Ethyl α-bromovalerate615-83-875 % similar 1,6-Diethyl 2,5-dibromohexanedioate869-10-371 % similar Methyl 2-bromotetradecanoate16631-25-769 % similar Methyl 2-bromooctanoate5445-22-769 % similar Ethyl 2,4-dibromobutyrate36847-51-563 % similar Ethyl 2-acetyloctanoate29214-60-659 % similar

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

Same formula

Ethyl 8-bromooctanoate29823-21-0

Elsewhere

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