4,4-Dimethyl-2-pentanone
Properties
- Molecular formula
- C7H14O
- Molar mass
- 114.19 g/mol
- Exact mass
- 114.1045 Da
- Density
- 0.808 g/mL (at 20 °C)
- Melting point
- −64 °C
- Boiling point
- 126 °C
- logP
- 2.01Crippen estimate
- Polar surface area
- 17.1 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 1
Identifiers
CAS number
590-50-1SMILES
CC(=O)CC(C)(C)CInChIKey
AZASWMGVGQEVCS-UHFFFAOYSA-NInChI
InChI=1S/C7H14O/c1-6(8)5-7(2,3)4/h5H2,1-4H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
5 names
- 2-Pentanone, 4,4-dimethyl-
- Methyl neopentyl ketone
- Methyl neoamyl ketone
- Neopentyl methyl ketone
- NSC 944
Work with 4,4-Dimethyl-2-pentanone
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
4-Mercapto-4-methyl-2-pentanone19872-52-754 % similar
4-Amino-4-methyl-2-pentanone625-04-754 % similar
4-Methoxy-4-methyl-2-pentanone107-70-050 % similar
4-(Methylthio)-4-methyl-2-pentanone23550-40-550 % similar
3,3-Dimethylbutanoic acid1070-83-346 % similar
3,3-Dimethylbutanoyl chloride7065-46-546 % similar
Hexane-2,5-dione110-13-445 % similar
2,4,4-Trimethyl-1-pentene107-39-142 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds