2,6-Dimethyl-3,5-heptanedione

C₉H₁₆O₂CAS 18362-64-6156.22 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₉H₁₆O₂
Molar mass: 156.22 g/mol
Exact mass: 156.1150 Da
Boiling point: 75–77 °C (at 7 Torr)
logP: 1.83Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 4

Identifiers

CAS number

18362-64-6

SMILES

CC(C)C(=O)CC(=O)C(C)C

InChIKey

CEGGECULKVTYMM-UHFFFAOYSA-N

InChI

InChI=1S/C9H16O2/c1-6(2)8(10)5-9(11)7(3)4/h6-7H,5H2,1-4H3

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

Names and synonyms

5 names

3,5-Heptanedione, 2,6-dimethyl-
Diisobutyrylmethane
Di-iso-butyrylmethane
2,6-Dimethyl-3,5-dioxoheptane
1,3-Diisopropyl-1,3-propanedione

Work with 2,6-Dimethyl-3,5-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

Ethyl isopropyl ketone565-69-560 % similar Methyl 4-methyl-3-oxopentanoate42558-54-358 % similar 2-Methyl-3-hexanone7379-12-655 % similar Ethyl isobutyrylacetate7152-15-054 % similar 2-Methyl-3-heptanone13019-20-050 % similar N-Phenyl-isobutyloylacetamide124401-38-345 % similar 3-Methyl-1-phenyl-2-butanone2893-05-244 % similar 2-Methyl-1,3-cyclopentanedione765-69-543 % similar

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

Same formula

Gamma-nonalactone104-61-0 2,2,6,6-Tetramethyl-2H-3,5,6-trihydropyran-4-one1197-66-6 Allyl hexanoate123-68-2 Olean180-84-7 Hexyl acrylate2499-95-8 4-Hydroxynonenal29343-52-0 Ethyl cyclohexanecarboxylate3289-28-9 Delta-nonalactone3301-94-8

Elsewhere

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