chempirical

6-Methyl-2,4-heptanedione

C8H14O2CAS 3002-23-1142.20 g/mol

Open in Covalent MOL file
OO
Ketone

Properties

Molecular formula
C8H14O2
Molar mass
142.20 g/mol
Exact mass
142.0994 Da
Density
0.9203 g/mL (at 20 °C)
Boiling point
97–100 °C (at 50 Torr)
logP
1.58Crippen estimate
Polar surface area
34.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
4

Identifiers

CAS number
3002-23-1
SMILES
CC(=O)CC(=O)CC(C)C
InChIKey
IGMOYJSFRIASIE-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O2/c1-6(2)4-8(10)5-7(3)9/h6H,4-5H2,1-3H3

Weigh it out

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

Names and synonyms

7 names
  • 2,4-Heptanedione, 6-methyl-
  • Isovalerylacetone
  • 2-Methyl-4,6-heptanedione
  • NSC 42238
  • NSC 42240
  • NSC 46469
  • NSC 94

Work with 6-Methyl-2,4-heptanedione

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

Methyl isobutyl ketone108-10-163 % similar Isobutyl ketone108-83-861 % similar 2,2,7-Trimethyl-3,5-octanedione69725-37-753 % similar 2,4-Hexanedione3002-24-252 % similar 1,1,1-Trifluoro-6-methyl-2,4-heptanedione461-92-750 % similar Isobutyl acetoacetate7779-75-147 % similar 2,6,8-Trimethyl-4-nonanone123-18-247 % similar 5-Methyl-2-hexanone110-12-346 % similar

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

Same formula

γ-Octalactone104-50-7 1-Methylcyclohexanecarboxylic acid1123-25-7 1-Acetylcyclohexanol1123-27-9 trans-4-Methylcyclohexanecarboxylic acid13064-83-0 tert-Butyl 3-butenoate14036-55-6 Cypionic acid140-77-2 2,5-Dimethyl-3-hexyne-2,5-diol142-30-3 Cycloheptanecarboxylic acid1460-16-8

Elsewhere

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