6-Bromohexan-2-one
Properties
- Molecular formula
- C6H11BrO
- Molar mass
- 179.06 g/mol
- Exact mass
- 177.9993 Da
- Density
- 1.33 g/mL (at 20 °C)
- Boiling point
- 216 °C
- logP
- 2.14Crippen estimate
- Polar surface area
- 17.1 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 4
Hazards
Danger
- H227 Combustible liquid33.3% of notifiers
- H302 Harmful if swallowed33.3% of notifiers
- H315 Causes skin irritation100% of notifiers
- H318 Causes serious eye damage66.7% of notifiers
- H319 Causes serious eye irritation33.3% of notifiers
- H335 May cause respiratory irritation100% of notifiers
Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, P501
Identifiers
CAS number
10226-29-6SMILES
CC(=O)CCCCBrInChIKey
CZGOECYPTLSLNI-UHFFFAOYSA-NInChI
InChI=1S/C6H11BrO/c1-6(8)4-2-3-5-7/h2-5H2,1H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
4 names
- 6-Bromo-2-hexanone
- 2-Hexanone, 6-bromo-
- 1-Bromo-5-hexanone
- 5-Oxohexyl bromide
Work with 6-Bromohexan-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
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
2,15-Hexadecanedione18650-13-067 % similar
2-Heptanone110-43-056 % similar
6-Chlorohexan-2-one10226-30-954 % similar
2-Octanone111-13-754 % similar
2-Undecanone112-12-954 % similar
2-Tetradecanone2345-27-954 % similar
2-Pentadecanone2345-28-054 % similar
2-Tridecanone593-08-854 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.