Compound: Pinacolone
SMILES: O=C(C(C)(C)C)C
InChIKey: PJGSXYOJTGTZAV-UHFFFAOYSA-N
Synonyms: Pinacolone, 75-97-8, 3,3-DIMETHYL-2-BUTANONE, Pinacolin, tert-Butyl methyl ketone, Pinacoline, 2-Butanone, 3,3-dimethyl-, Methyl tert-butyl ketone, t-Butyl methyl ketone, 1,1,1-Trimethylacetone, Methyl t-butyl ketone, Pinakolin, 2,2-Dimethylbutanone, 2,2-Dimethyl-3-butanone, Ketone, t-butyl methyl, Methyltert-butyl ketone, DTXSID5021752, NSC-935, 3U1AAG3528, DTXCID801752, RefChem:485507, 200-920-4, 3,3-dimethylbutan-2-one, 3,3-Dimethylbutanone, Ketone, tert-butyl methyl, 3,3-Dimethyl-butan-2-one, NSC 935, methyl-t-butylketone, MFCD00008846, 1,1-Dimethylethyl methyl ketone, Pinakolin [German], HSDB 5210, EINECS 200-920-4, BRN 1209331, UNII-3U1AAG3528, AI3-03075, t-butylmethylketone, 1,1-Trimethylacetone, tert-C4H9COCH3, a,a,a-Trimethylacetone, PINACOLONE [MI], tert-butyl-methyl ketone, 2-Butanone,3-dimethyl-, SCHEMBL43148, SCHEMBL127968, SCHEMBL349572, NSC935, SCHEMBL3229564, CHEMBL3183565, CHEBI:197349, 3,3-Dimethyl-2-butanone, 98%, alpha,alpha,alpha--trimethylacetone, WLN: 1X1&1&V1, Tox21_200060, GEO-02795, SBB060385, STL134907, AKOS000118891, FS-4025, CAS-75-97-8, NCGC00248508-01, NCGC00257614-01, 3,3-DIMETHYL-2-BUTANONE [HSDB], D0692, NS00037744, ST50214571, F003453, Q222983, InChI=1/C6H12O/c1-5(7)6(2,3)4/h1-4H, 3,3-Dimethylbutan-2-one, Methyl t-butyl ketone, Pinacolin, Pinacolone, tert-Butyl methyl ketone
Theoretical properties:
molecular_formula: C6H12O
molecular_weight: 100.16 g/mol
exact_mass: 100.088815002 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 7
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
odor: Peppermint or camphor-like odor
boiling_point: 106.1 °C
melting_point: -52.5 °C
density: 0.7229 at 25 °C/25 °C
solubility: Soluble in ethanol, ether, acetone, carbon tetrachloride
flash_point: 23 °C
vapor_pressure: 31.5 [mmHg]
Descriptions:
pubchem: 3,3-dimethylbutan-2-one is a methyl ketone that is butane substituted by an oxo group at position 2 and two methyl groups at position 3. It is a dialkyl ketone and a methyl ketone.
chebi: A methyl ketone that is butane substituted by an oxo group at position 2 and two methyl groups at position 3.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Pinacolone (3,3-dimethyl-2-butanone) is an important ketone in organic chemistry. It is a colorless liquid with a slight peppermint or camphor odor. It is a precursor to triazolylpinacolone in the synthesis of the fungicide triadimefon and in synthesis of the herbicide metribuzin. The molecule is an asymmetrical ketone. The α-methyl group can participate in condensation reactions. The carbonyl group can undergo the usual reactions (hydrogenation, reductive amination, etc.). It is a Schedule 3 compound under the Chemical Weapons Convention 1993, due to being related to pinacolyl alcohol, which is used in the production of soman. It is also a controlled export in Australia Group member states.