2,6-bis(13C)methyl(1,7-13C2)heptan-4-one

• ChemBase ID: 167747
• Molecular Formular: C9H18O
• Molecular Mass: 146.20923935
• Monoisotopic Mass: 146.14918455
• SMILES: [13CH3]C(CC(=O)CC([13CH3])[13CH3])[13CH3]
• Canonical SMILES: [13CH3]C(CC(=O)CC([13CH3])[13CH3])[13CH3]
• InChI: InChI=1S/C9H18O/c1-7(2)5-9(10)6-8(3)4/h7-8H,5-6H2,1-4H3/i1+1,2+1,3+1,4+1
• InChIKey: PTTPXKJBFFKCEK-JCDJMFQYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis(^1^3C)methyl(1,7-^1^3C₂)heptan-4-one
• IUPAC Traditional name: 2,6-bis(^1^3C)methyl(1,7-^1^3C₂)heptan-4-one
• Synonyms: 2,6-Dimethyl-4-heptanone-13C4; DIBK-13C4; Isobutyl Ketone-13C4; Isovalerone-13C4; NSC 15136-13C4; NSC 406913-13C4; s-Diisopropylacetone-13C4; Diisobutyl Ketone-13C4

Database IDs

• PubChem SID: 162261880
• PubChem CID: 71316212

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.970527
• LogD (pH = 7.4): 2.970527
• Log P: 2.970527
• Molar Refractivity: 43.7478 cm^3
• Polarizability: 17.387396 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D455477

Labelled Diisobutyl Ketone (D455475). Diisobutyl Ketone is a component of mint oil and L-carvone solutions for fungicidal and antigerminative treatment of bulbs and tubers.

REFERENCES

• Altschul, S., et al.: J. Mol. Biol., 215, 403 (1990)
• Briand, L., et al.: Eur. J. Biochem., 268, 752 (1990)
• Bette, S., et al.: Insect. Biochem. Mol. Biol., 32, 241 (1990)