Ethyl 8-bromooctanoate

C10H19BrO2CAS 29823-21-0251.16 g/mol

Open in Covalent MOL file
OOBr
Alkyl halideEster

Properties

Molecular formula
C10H19BrO2
Molar mass
251.16 g/mol
Exact mass
250.0568 Da
Boiling point
120–123 °C (at 3 Torr)
logP
3.29Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
8

Hazards

Warning
Irritant (GHS07)

Aggregated from 4 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
29823-21-0
SMILES
CCOC(=O)CCCCCCCBr
InChIKey
UBTQVPMVWAEGAC-UHFFFAOYSA-N
InChI
InChI=1S/C10H19BrO2/c1-2-13-10(12)8-6-4-3-5-7-9-11/h2-9H2,1H3

Weigh it out

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

Names and synonyms

5 names
  • Octanoic acid, 8-bromo-, ethyl ester
  • Caprylic acid, η-bromo-, ethyl ester
  • 8-Bromocaprylic acid ethyl ester
  • NSC 100182
  • 8-Bromooctanoic acid ethyl ester

Work with Ethyl 8-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 6-bromohexanoate25542-62-5100 % similar Ethyl 9-bromononanoate28598-81-4100 % similar Ethyl 7-bromoheptanoate29823-18-5100 % similar Ethyl 5-bromovalerate14660-52-796 % similar Ethyl 4-bromobutyrate2969-81-585 % similar Diethyl sebacate110-40-777 % similar Diethyl pimelate2050-20-677 % similar Diethyl suberate2050-23-977 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

10-Bromodecanoic acid50530-12-6 Ethyl 2-bromooctanoate5445-29-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook