[5-formyl(2,3,4,5-13C4)furan-2-yl](13C)methyl acetate

• ChemBase ID: 159033
• Molecular Formular: C8H8O4
• Molecular Mass: 174.10264903
• Monoisotopic Mass: 174.06238776
• SMILES: [13cH]1[13cH][13c](o[13c]1[13CH]=O)[13CH2]OC(=O)C
• Canonical SMILES: O=[13CH][13c]1[13cH][13cH][13c](o1)[13CH2]OC(=O)C
• InChI: InChI=1S/C8H8O4/c1-6(10)11-5-8-3-2-7(4-9)12-8/h2-4H,5H2,1H3/i2+1,3+1,4+1,5+1,7+1,8+1
• InChIKey: QAVITTVTXPZTSE-CLQMYPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-formyl(2,3,4,5-^1^3C₄)furan-2-yl](^1^3C)methyl acetate
• IUPAC Traditional name: [5-formyl(2,3,4,5-^1^3C₄)furan-2-yl](^1^3C)methyl acetate
• Synonyms: 5-[(Acetyloxy)methyl]-2-furancarboxaldehyde-13C6; 5-Acetoxymethylfurfural-13C6; (5-Formylfuran-2-yl)methyl Acetate-13C6; 5-(Acetoxymethyl)-2-furancarboxaldehyde-13C6; 5-Formyl-2-furfuryl Acetate-13C6; 5-Formyl-2-furylmethyl Acetate-13C6; 5-Acetoxymethyl-2-furaldehyde-13C6

Database IDs

• PubChem SID: 162253168
• PubChem CID: 46779929

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.33977157
• LogD (pH = 7.4): 0.33977157
• Log P: 0.33977157
• Molar Refractivity: 40.8778 cm^3
• Polarizability: 15.484067 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A167502

Used for reduction of off-taste of vinegar.

REFERENCES

• Chinnici, F., et al.: J. Chromatogr. Sci., 41, 305 (2003)
• Masino, F., et al.: Food Chem., 92, 673 (2003)