2,6-Dimethyl-3,5-heptanedione

C₉H₁₆O₂CAS 18362-64-6156.22 g/mol

Open in Covalent MOL file

Ketone

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

Hazards

Warning

H226 Flammable liquid and vapor92.9% of notifiers
H315 Causes skin irritation92.9% of notifiers
H319 Causes serious eye irritation92.9% of notifiers
H335 May cause respiratory irritation92.9% of notifiers

Aggregated from 14 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

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

Weigh it out

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 1-Bromo-3-methylbutan-2-one19967-55-657 % similar 2-Methyl-3-hexanone7379-12-655 % similar Ethyl isobutyrylacetate7152-15-054 % similar 2-Methyl-3-heptanone13019-20-050 % similar 3,7-Diethylnonane-4,6-dione872802-98-745 % similar N-Phenyl-isobutyloylacetamide124401-38-345 % 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

PubChem CAS Common Chemistry NIST WebBook