chempirical

Ethyl 2-bromo-3-methylbutanoate

C7H13BrO2CAS 609-12-1209.08 g/mol

Open in Covalent MOL file
OOBr
Alkyl halideEster

Properties

Molecular formula
C7H13BrO2
Molar mass
209.08 g/mol
Exact mass
208.0099 Da
Boiling point
186 °C
logP
1.97Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Identifiers

CAS number
609-12-1
SMILES
CCOC(=O)C(Br)C(C)C
InChIKey
WNFUWONOILPKNX-UHFFFAOYSA-N
InChI
InChI=1S/C7H13BrO2/c1-4-10-7(9)6(8)5(2)3/h5-6H,4H2,1-3H3

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Names and synonyms

10 names
  • Butanoic acid, 2-bromo-3-methyl-, ethyl ester
  • Butyric acid, 2-bromo-3-methyl-, ethyl ester
  • Ethyl 2-bromo-3-methylbutyrate
  • Ethyl 2-bromoisovalerate
  • α-Bromoisovaleric acid ethyl ester
  • Ethyl α-bromoisovalerate
  • Ethyl 2-bromo-2-isopropylacetate
  • NSC 8866
  • 2-Bromo-3-methylbutyric acid ethyl ester
  • 2-Bromo-3-methylbutanoic acid ethyl ester

Work with Ethyl 2-bromo-3-methylbutanoate

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl 2,3-dibromobutanoate609-11-070 % similar Ethyl 2-bromo-2-cyclopropylacetate1200828-74-567 % similar 1,3-Diethyl 2-(1-methylethyl)propanedioate759-36-462 % similar Ethyl 2-bromopropionate535-11-560 % similar Ethyl isobutyrate97-62-155 % similar Diethyl isobutylmalonate10203-58-455 % similar 1,6-Diethyl 2,5-dibromohexanedioate869-10-355 % similar Ethyl bromofluoroacetate401-55-853 % 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 Methyl 2-bromohexanoate5445-19-2

Elsewhere

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