Ethyl 2-bromooctanoate

C10H19BrO2CAS 5445-29-4251.16 g/mol

Open in Covalent MOL file
BrOO
Alkyl halideEster

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 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
7

Hazards

Warning
Irritant (GHS07)

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

Weigh it out

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 10-Bromodecanoic acid50530-12-6

Elsewhere

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