chempirical

Methyl 2-bromohexanoate

C7H13BrO2CAS 5445-19-2209.08 g/mol

Open in Covalent MOL file
BrOO
Alkyl halideEster

Properties

Molecular formula
C7H13BrO2
Molar mass
209.08 g/mol
Exact mass
208.0099 Da
Density
1.2734 g/mL (at 25 °C)
Boiling point
86 °C (at 12 Torr)
logP
2.11Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
4

Identifiers

CAS number
5445-19-2
SMILES
CCCCC(Br)C(=O)OC
InChIKey
YGLPDRIMFIXNBI-UHFFFAOYSA-N
InChI
InChI=1S/C7H13BrO2/c1-3-4-5-6(8)7(9)10-2/h6H,3-5H2,1-2H3

Weigh it out

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

Names and synonyms

7 names
  • Hexanoic acid, 2-bromo-, methyl ester
  • Methyl 2-bromocaproate
  • Methyl (±)-2-bromocaproate
  • (±)-Methyl 2-bromohexanoate
  • Methyl α-bromocaproate
  • NSC 21976
  • 2-Bromohexanoic acid methyl ester

Work with Methyl 2-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

Methyl 2-bromotetradecanoate16631-25-787 % similar Methyl 2-bromooctanoate5445-22-787 % similar Ethyl 2-bromohexanoate615-96-367 % similar Methyl 2-bromobutanoate3196-15-461 % similar Methyl 2-bromobutanoate69043-96-561 % similar Ethyl 2-bromotetradecanoate14980-92-858 % similar Ethyl 2-bromooctanoate5445-29-458 % similar Methyl 2,3-dibromopropionate1729-67-556 % similar

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

Same formula

Methyl 6-bromohexanoate14273-90-6 Ethyl 5-bromovalerate14660-52-7 5-Bromopentyl acetate15848-22-3 2-(2-Bromoethoxy)tetrahydro-2H-pyran17739-45-6 7-Bromoheptanoic acid30515-28-7 1,1-Dimethylethyl 2-bromopropanoate39149-80-9 1-Methylethyl 2-bromo-2-methylpropanoate51368-55-9 Ethyl 2-bromo-3-methylbutanoate609-12-1

Elsewhere

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