2,2-Dimethyl-3-hexanone

C₈H₁₆OCAS 5405-79-8128.21 g/mol

Open in Covalent MOL file

Ketone

Properties

Molecular formula: C₈H₁₆O
Molar mass: 128.21 g/mol
Exact mass: 128.1201 Da
Density: 0.825 g/mL (at 15 °C)
Boiling point: 147 °C
logP: 2.40Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 2

Hazards

Warning

H226 Flammable liquid and vapor28.6% of notifiers
H302 Harmful if swallowed14.3% of notifiers
H315 Causes skin irritation85.7% of notifiers
H319 Causes serious eye irritation85.7% of notifiers
H335 May cause respiratory irritation57.1% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

5405-79-8

SMILES

CCCC(=O)C(C)(C)C

InChIKey

PYCHXHVFOZBVEY-UHFFFAOYSA-N

InChI

InChI=1S/C8H16O/c1-5-6-7(9)8(2,3)4/h5-6H2,1-4H3

Weigh it out

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

Names and synonyms

3 names

3-Hexanone, 2,2-dimethyl-
tert-Butyl propyl ketone
NSC 5229

Work with 2,2-Dimethyl-3-hexanone

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

2,2,6,6-Tetramethyl-3,5-heptanedione1118-71-452 % similar 1-Chloropinacolone13547-70-146 % similar Bromopinacolone5469-26-146 % similar 1-Amino-3,3-dimethylbutan-2-one82962-91-246 % similar 4-Heptanone123-19-345 % similar 2-n-Butyl-2-methylcyclohexanone1197-78-043 % similar 2-Pentanone107-87-942 % similar 1,1,1-Trifluoro-5,5-dimethyl-2,4-hexanedione22767-90-441 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Octanone106-68-3 2-Octanone111-13-7 1-Cyclohexylethanol1193-81-3 2-Ethylhexanal123-05-7 Octanal124-13-0 2-Methyl-3-heptanone13019-20-0 2,2,5,5-Tetramethyltetrahydrofuran15045-43-9 (E)-2-Octen-1-ol18409-17-1

Elsewhere

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