6-(2H3)methyl(5,5,6-2H3)oxan-2-one

• ChemBase ID: 169951
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: C1CCC(OC1=O)C
• Canonical SMILES: CC1CCCC(=O)O1
• InChI: InChI=1S/C6H10O2/c1-5-3-2-4-6(7)8-5/h5H,2-4H2,1H3
• InChIKey: RZTOWFMDBDPERY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(^2H₃)methyl(5,5,6-^2H₃)oxan-2-one
• IUPAC Traditional name: 6-(^2H₃)methyl(5,5,6-^2H₃)oxan-2-one
• Synonyms: Tetrahydro-6-methyl-2H-pyran-2-one-d6; (+/-)-5-Hexanolide-d6; (+/-)-δ-Hexalactone-d6; 5-Hexanolide-d6; 5-Hydroxyhexanoic Acid Lactone-d6; 6-Methyl-δ-valerolactone-d6; 6-Methyltetrahydropyran-2-one-d6; δ-Caprolactone-d6; NSC 134774-d6; NSC 32863-d6; (R/S)-δ-Hexalactone-d6

Database IDs

• PubChem SID: 162264083
• PubChem CID: 71317233

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.010695
• LogD (pH = 7.4): 1.010695
• Log P: 1.010695
• Molar Refractivity: 29.3279 cm^3
• Polarizability: 11.834835 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ether; Ethyl Acetate,
• Apperance: Colourless Oil

DETAILS

Toronto Research Chemicals - H294197

A volatile lactone found in fruits giving ripe produce their aroma.

REFERENCES

• Tavori, H., et al.: Bioorg. Med. Chem., 16, 7504 (2008)
• Pandit, S., et al.: J. Sci. Food Agric., 89, 2071 (2008)
• Xiang, D., et al.: Biochem., 48, 2237 (2008)
• Pandit, S., et al.: Food Chem., 114, 363 (2008)