1,1-Dimethylethyl 4-bromobutanoate

C₈H₁₅BrO₂CAS 110661-91-1223.11 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₈H₁₅BrO₂
Molar mass: 223.11 g/mol
Exact mass: 222.0255 Da
logP: 2.50Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3

Hazards

Danger

H315 Causes skin irritation75% of notifiers
H318 Causes serious eye damage25% of notifiers
H319 Causes serious eye irritation75% of notifiers
H335 May cause respiratory irritation50% of notifiers

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, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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 4-hydroxybutanoate59854-12-561 % similar tert-Butyl bromoacetate5292-43-359 % similar Methyl 4-bromobutyrate4897-84-157 % similar H-Gamma-abu-otbu hcl58640-01-056 % similar 20-(tert-Butoxy)-20-oxoicosanoic acid683239-16-956 % similar 18-(tert-Butoxy)-18-oxooctadecanoic acid843666-40-056 % similar 15-(tert-Butoxy)-15-oxopentadecanoic acid905302-42-356 % similar 1,3-Bis(1,1-dimethylethyl) propanedioate541-16-254 % 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 2-(3-Bromopropoxy)tetrahydro-2H-pyran33821-94-2 Ethyl 2-bromohexanoate615-96-3

Elsewhere

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