5-[hydroxy(13C)methyl](2,3,4,5-13C4)furan-2-carbaldehyde

• ChemBase ID: 170819
• Molecular Formular: C6H6O3
• Molecular Mass: 132.06596903
• Monoisotopic Mass: 132.05182308
• SMILES: [13cH]1[13cH][13c](o[13c]1[13CH]=O)[13CH2]O
• Canonical SMILES: O[13CH2][13c]1[13cH][13cH][13c](o1)[13CH]=O
• InChI: InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: NOEGNKMFWQHSLB-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[hydroxy(^1^3C)methyl](2,3,4,5-^1^3C₄)furan-2-carbaldehyde
• IUPAC Traditional name: 5-[hydroxy(^1^3C)methyl](2,3,4,5-^1^3C₄)furan-2-carbaldehyde
• Synonyms: 5-(Hydroxymethyl)-2-furancarboxaldehyde-13C6; 2-Formyl-5-hydroxymethylfuran-13C6; HMF; 2-Hydroxymethyl-5-furfural-13C6; 5-(Hydroxymethyl)-2-furancarbonal-13C6; 5-(Hydroxymethyl)furfural-13C6; 5-Hydroxymethylfurfurol-13C6; 5-Oxymethylfurfurole-13C6; NSC 40738-13C6; 5-Hydroxymethyl-2-furaldehyde-13C6

Database IDs

• PubChem SID: 164226729
• PubChem CID: 46781825

CALCULATED PROPERTIES

• Acid pKa: 13.645733
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.10135384
• LogD (pH = 7.4): -0.101354085
• Log P: -0.10135384
• Molar Refractivity: 31.7263 cm^3
• Polarizability: 11.626859 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Pale Yellow Low-Melting Solid

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - H947002

A labelled antioxidant for grape and apple juice.

REFERENCES

• Kim, K., et al.: Agric. Biol. Chem., 38, 53 (1974)
• Vichi, S., et al.: Food Chem., 102, 1260 (1974)