3-hexyl-4-(2H3)methyl-2,5-dihydrofuran-2,5-dione

• ChemBase ID: 169986
• Molecular Formular: C11H16O3
• Molecular Mass: 196.24294
• Monoisotopic Mass: 196.10994437
• SMILES: C1(=C(C(=O)OC1=O)C)CCCCCC
• Canonical SMILES: CCCCCCC1=C(C)C(=O)OC1=O
• InChI: InChI=1S/C11H16O3/c1-3-4-5-6-7-9-8(2)10(12)14-11(9)13/h3-7H2,1-2H3
• InChIKey: SAYHBWSPMUSNEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hexyl-4-(^2H₃)methyl-2,5-dihydrofuran-2,5-dione
• IUPAC Traditional name: 3-hexyl-4-(^2H₃)methylfuran-2,5-dione
• Synonyms: 3-Hexyl-4-(methyl-d3)-2,5-furandione; Hexyl(methyl-d3)maleic Anhydride; 3-Hexyl-4-(methyl-d3)furan-2,5-dione; 2-Hexyl-3-methylmaleic Anhydride-d3

Database IDs

• PubChem SID: 162264118
• PubChem CID: 71317248

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5738688
• LogD (pH = 7.4): 3.5738688
• Log P: 3.5738688
• Molar Refractivity: 53.1208 cm^3
• Polarizability: 20.86801 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H297172

Labelled 2-Hexyl-3-methylmaleic Anhydride (H297170). An ingredient present in the volatile oils of California raisins and almond hulls, possible insect attractants.

REFERENCES

• Buttery, R., et al.: J. Agric. Food Chem., 28, 1336 (1980)