chempirical

3-Methyl-2,4-pentanedione

C6H10O2CAS 815-57-6114.14 g/mol

Open in Covalent MOL file
OO
Ketone

Properties

Molecular formula
C6H10O2
Molar mass
114.14 g/mol
Exact mass
114.0681 Da
Density
0.9769 g/mL (at 19.4 °C)
Melting point
203 °C
Boiling point
60–65 °C (at 13 Torr)
logP
0.80Crippen estimate
Polar surface area
34.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
815-57-6
SMILES
CC(=O)C(C)C(C)=O
InChIKey
GSOHKPVFCOWKPU-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O2/c1-4(5(2)7)6(3)8/h4H,1-3H3

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Names and synonyms

7 names
  • 2,4-Pentanedione, 3-methyl-
  • 3-Methylacetylacetone
  • 3-Methylacetoacetone
  • NSC 100644
  • NSC 100645
  • NSC 15756
  • 3-Methylpentan-2,4-dione

Reactions

Work with 3-Methyl-2,4-pentanedione

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

Ethyl 2-methylacetoacetate609-14-350 % similar 3-Mercapto-2-butanone40789-98-848 % similar 3-Chloro-2-butanone4091-39-848 % similar Acetoin513-86-048 % similar 3-Bromo-2-butanone814-75-548 % similar 3-Chloro-2,4-pentanedione1694-29-745 % similar 1,1-Difluoro-2-propanone431-05-045 % similar 1,1-Dichloroacetone513-88-245 % similar

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

Same formula

2,2-Dimethylbut-3-enoic acid10276-09-2 4-Methyl-2-pentenoic acid10321-71-8 Allyl glycidyl ether106-92-3 1,5-Hexadiene-3,4-diol1069-23-4 Hexanedial1072-21-5 Hexane-2,5-dione110-13-4 β-Methyl-δ-valerolactone1121-84-2 2-Hexenoic acid1191-04-4

Elsewhere

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