chempirical

2-Methyl-2-pentanol-4-one

C6H12O2CAS 123-42-2116.16 g/mol

Open in Covalent MOL file
OOH
AlcoholKetone

Properties

Molecular formula
C6H12O2
Molar mass
116.16 g/mol
Exact mass
116.0837 Da
Density
0.9382 g/mL (at 20 °C)
Melting point
−44 °C
Boiling point
22 °C (at 1 Torr)
logP
0.74Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2

Identifiers

CAS number
123-42-2
SMILES
CC(=O)CC(C)(C)O
InChIKey
SWXVUIWOUIDPGS-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3

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Names and synonyms

14 names · show all
  • Tyranton
  • Acetonyldimethylcarbinol
  • 2-Methyl-4-oxo-2-pentanol
  • Pyranton A
  • 4-Methyl-4-hydroxy-2-pentanone
  • 2-Hydroxy-2-methyl-4-pentanone
  • 4-Hydroxy-4-methyl-2-oxopentane
  • NSC 9005
  • 2-Methyl-4-oxopentan-2-ol
  • Diacetone alcohol
  • 2-Pentanone, 4-hydroxy-4-methyl-
  • 4-Hydroxy-4-methyl-2-pentanone
  • Diketone alcohol
  • 4-Hydroxy-2-keto-4-methylpentane

Reactions

Work with 2-Methyl-2-pentanol-4-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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4,4-Dimethyl-2-pentanone590-50-154 % similar 3-Hydroxyisovaleric acid625-08-154 % similar 4-Mercapto-4-methyl-2-pentanone19872-52-748 % similar 4-Amino-4-methyl-2-pentanone625-04-748 % similar Calcium β-hydroxy-β-methylbutyrate135236-72-547 % similar 4-Methoxy-4-methyl-2-pentanone107-70-045 % similar 4-(Methylthio)-4-methyl-2-pentanone23550-40-545 % similar Hexane-2,5-dione110-13-439 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-(Hydroxymethyl)tetrahydropyran100-72-1 3-Methylpentanoic acid105-43-1 sec-Butyl acetate105-46-4 Ethyl butyrate105-54-4 Propyl propanoate106-36-5 3,3-Dimethylbutanoic acid1070-83-3 Isobutyl acetate110-19-0 Isoamyl formate110-45-2

Elsewhere

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