chempirical

1,1-Dimethylethyl 4-bromobutanoate

C8H15BrO2CAS 110661-91-1223.11 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
logP
2.50Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Identifiers

CAS number
110661-91-1
SMILES
CC(C)(C)OC(=O)CCCBr
InChIKey
HJEZRYIJNHAIGY-UHFFFAOYSA-N
InChI
InChI=1S/C8H15BrO2/c1-8(2,3)11-7(10)5-4-6-9/h4-6H2,1-3H3

Weigh it out

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

Names and synonyms

5 names
  • Butanoic acid, 4-bromo-, 1,1-dimethylethyl ester
  • tert-Butyl 4-bromobutyrate
  • 4-Bromobutyric acid tert-butyl ester
  • tert-Butyl 4-bromobutanoate
  • 4-Bromobutanoic acid tert-butyl ester

Work with 1,1-Dimethylethyl 4-bromobutanoate

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

tert-Butyl bromoacetate5292-43-359 % similar Methyl 4-bromobutyrate4897-84-157 % similar tert-Butyl propionate20487-40-550 % similar Methyl 6-bromohexanoate14273-90-648 % similar tert-Butyl chloroacetate107-59-548 % similar Amino-peg1-T-butyl ester1260092-46-347 % similar Ethyl 5-bromovalerate14660-52-747 % similar 1,1-Dimethylethyl 3-[2-(2-aminoethoxy)ethoxy]propanoate756525-95-846 % similar

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

Same formula

8-Bromooctanoic acid17696-11-6 1,1-Dimethylethyl 2-bromo-2-methylpropanoate23877-12-5 Ethyl 6-bromohexanoate25542-62-5 2-Bromooctanoic acid2623-82-7 Ethyl 2-bromohexanoate615-96-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook