1-Bromo-3-methylbutan-2-one

C₅H₉BrOCAS 19967-55-6165.03 g/mol

Open in Covalent MOL file

Alkyl halide Ketone

Properties

Molecular formula: C₅H₉BrO
Molar mass: 165.03 g/mol
Exact mass: 163.9837 Da
logP: 1.61Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 2

Hazards

Danger

H226 Flammable liquid and vapor88.9% of notifiers
H302 Harmful if swallowed22.2% of notifiers
H314 Causes severe skin burns and eye damage11.1% of notifiers
H315 Causes skin irritation22.2% of notifiers
H319 Causes serious eye irritation22.2% of notifiers
H332 Harmful if inhaled22.2% of notifiers
H335 May cause respiratory irritation33.3% of notifiers

Aggregated from 9 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

19967-55-6

SMILES

CC(C)C(=O)CBr

InChIKey

NNTPEAXKKUPBHQ-UHFFFAOYSA-N

InChI

InChI=1S/C5H9BrO/c1-4(2)5(7)3-6/h4H,3H2,1-2H3

Weigh it out

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

Names and synonyms

6 names

1-Bromo-3-methyl-2-butanone
1-Bromo-3-methyl-butan-2-one
2-Butanone, 1-bromo-3-methyl-
Isopropyl bromomethyl ketone
2-Bromo-1-isopropylethanone
1-Bromo-3methylbutan-2-one

Reactions

1-Bromo-3-methyl-2-butanoneproduct

Work with 1-Bromo-3-methylbutan-2-one

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

2,6-Dimethyl-3,5-heptanedione18362-64-657 % similar 1,1,3-Tribromo-2-propanone3475-39-652 % similar Ethyl isopropyl ketone565-69-552 % similar 2-Bromo-1-cyclopropylethan-1-one69267-75-052 % similar 2-Methyl-3-hexanone7379-12-648 % similar 2-Methyl-3-heptanone13019-20-044 % similar Methyl 4-methyl-3-oxopentanoate42558-54-341 % similar 3-Methyl-1-phenyl-2-butanone2893-05-240 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-(Bromomethyl)tetrahydrofuran1192-30-9 3-(Bromomethyl)tetrahydrofuran165253-29-2 4-Bromotetrahydropyran25637-16-5 3-(Bromomethyl)-3-methyloxetane78385-26-9

Elsewhere

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