(5-formylfuran-2-yl)methyl acetate

• ChemBase ID: 91194
• Molecular Formular: C8H8O4
• Molecular Mass: 168.14672
• Monoisotopic Mass: 168.04225874
• SMILES: o1c(ccc1C=O)COC(=O)C
• Canonical SMILES: O=Cc1ccc(o1)COC(=O)C
• InChI: InChI=1S/C8H8O4/c1-6(10)11-5-8-3-2-7(4-9)12-8/h2-4H,5H2,1H3
• InChIKey: QAVITTVTXPZTSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-formylfuran-2-yl)methyl acetate
• IUPAC Traditional name: (5-formylfuran-2-yl)methyl acetate
• Synonyms: 5-Acetoxymethyl-2-furaldehyde; 5-[(Acetyloxy)methyl]-2-furancarboxaldehyde; 5-Acetoxymethylfurfural; (5-Formylfuran-2-yl)methyl Acetate; 5-(Acetoxymethyl)-2-furancarboxaldehyde; 5-Formyl-2-furfuryl Acetate; 5-Formyl-2-furylmethyl Acetate; 5-Formylfurfuryl Acetate; 5-Acetoxymethyl-2-furaldehyde; 5-乙酰氧基甲基-2-呋喃醛

Database IDs

• CAS Number: 10551-58-3
• EC Number: 234-137-4
• MDL Number: MFCD00003233
• PubChem SID: 162077898; 24848725
• PubChem CID: 66349

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

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 53-55 °C(lit.); 53-55°C; 53-55°C
• Flash Point: 108 °C; 226.4 °F

Safety Information

• Storage Condition: -20°C Freezer
• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C8H8O4

DETAILS

Sigma Aldrich - 145424

Packaging
10, 25 g in glass bottle

Toronto Research Chemicals - A167500

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)