Diacetone alcohol

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)
Critical temperature
332.9 °C (606.0 K)ChemSep
Critical pressure
35 barChemSep
Acentric factor
0.768ChemSep
Enthalpy of formation (gas)
−542.90 kJ/molChemSep
Flash point
58 °C (closed cup)
Water solubility
miscible
logP
0.74Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Harmonised EU classification (CLP Annex VI, index 603-016-00-1), via PubChem.

Precautionary statements

P264+P265, P280, P305+P351+P338, P337+P317

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
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 2.80 (s, 2H), 2.17 (s, 3H), 2.00 (br s, 1H), 1.22 (s, 6H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 209.1, 63.1, 60.4, 29.6, 27.7.
[M + H]+
[M + H]+ Calcd for C6H13O2 117.0910
[M + Na]+
[M + Na]+ Calcd for C6H12NaO2 139.0730
[M − H]−
[M − H]− Calcd for C6H11O2 115.0765
Elemental analysis
Anal. Calcd for C6H12O2: C, 62.04; H, 10.41.

Weigh it out

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

Names and synonyms

14 names · show all
  • 2-Pentanone, 4-hydroxy-4-methyl-
  • 4-Hydroxy-4-methyl-2-pentanone
  • Diketone alcohol
  • 4-Hydroxy-2-keto-4-methylpentane
  • 2-Methyl-2-pentanol-4-one
  • 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

Reactions

Safety data sheets

One stored sheet lists this compound in section 3, matched by the CAS number 123-42-2. Each row opens the sheet with its composition and PDF.

Open in the SDS library

Work with Diacetone alcohol

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 4,4,4-Trifluorobutan-2-one2366-70-346 % similar 4-Methoxy-4-methyl-2-pentanone107-70-045 % similar 4-(Methylthio)-4-methyl-2-pentanone23550-40-545 % 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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