Pinacolone
Properties
- Molecular formula
- C6H12O
- Molar mass
- 100.16 g/mol
- Exact mass
- 100.0888 Da
- Density
- 0.7229 g/mL (at 25 °C)
- Melting point
- −52.5 °C
- Boiling point
- 106.1 °C
- Flash point
- 5 °C (closed cup)
- logP
- 1.62Crippen estimate
- Polar surface area
- 17.1 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 0
Hazards
Danger
- H225 Highly Flammable liquid and vapor68.6% of notifiers
- H302 Harmful if swallowed95.6% of notifiers
- H319 Causes serious eye irritation27% of notifiers
- H332 Harmful if inhaled54% of notifiers
- H335 May cause respiratory irritation45.3% of notifiers
- H412 Harmful to aquatic life with long lasting effects38% of notifiers
Aggregated from 137 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, P273, P280, P301+P317, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P330, P337+P317, P370+P378, P403+P233, P403+P235, P405, P501
Identifiers
CAS number
75-97-8SMILES
CC(=O)C(C)(C)CInChIKey
PJGSXYOJTGTZAV-UHFFFAOYSA-NInChI
InChI=1S/C6H12O/c1-5(7)6(2,3)4/h1-4H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
11 names
- 2-Butanone, 3,3-dimethyl-
- 3,3-Dimethyl-2-butanone
- tert-Butyl methyl ketone
- Methyl tert-butyl ketone
- Pinacolin
- Pinacoline
- 2,2-Dimethyl-3-butanone
- 1,1,1-Trimethylacetone
- 1,1-Dimethylethyl methyl ketone
- Methyl-t-butylketone
- NSC 935
Reactions
Work with Pinacolone
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
3-Hydroxy-3-methyl-2-butanone115-22-048 % similar
1-(1-Methylcyclopropyl)ethanone1567-75-548 % similar
Trifluoroacetone421-50-145 % similar
1,1,1-Trichloroacetone918-00-345 % similar
Di-tert-butyl ketone815-24-744 % similar
2,2,6,6-Tetramethyl-3,5-heptanedione1118-71-440 % similar
Methyl α,α-dimethylacetoacetate38923-57-838 % similar
Pivalic anhydride1538-75-638 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.