5-(hydroxymethyl)furan-2-carbaldehyde

• ChemBase ID: 67499
• Molecular Formular: C6H6O3
• Molecular Mass: 126.11004
• Monoisotopic Mass: 126.03169405
• SMILES: C(=O)c1ccc(o1)CO
• Canonical SMILES: OCc1ccc(o1)C=O
• InChI: InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2
• InChIKey: NOEGNKMFWQHSLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethyl)furan-2-carbaldehyde
• IUPAC Traditional name: hydroxymethylfurfural; 5-hydroxymethylfurfural
• Synonyms: HMF; 5-(Hydroxymethyl)furfural; 5-Hydroxymethyl-2-furaldehyde; 5-(Hydroxymethyl)furfural; 5-Hydroxymethylfurfural; 5-(Hydroxymethyl)furan-2-carboxaldehyde; 5-(Hydroxymethyl)-2-furaldehyde; 5-Hydroxymethyl-2-furaldehyde; Hydroxymethylfurfural; 5-Hydroxymethyl-2-furancarboxaldehyde; 5-HYDROXYMETHYL-2-FURALDEHYDE; 5-Hydroxymethylfurfural; 5-(hydroxymethyl)furan-2-carbaldehyde; 5-(Hydroxymethyl)-2-furancarboxaldehyde; 2-Formyl-5-hydroxymethylfuran; 2-Hydroxymethyl-5-furfural; 5-(Hydroxymethyl)-2-furancarbonal; 5-Hydroxymethylfurfurol; 5-Oxymethylfurfurole; Hydroxymethylfurfuraldehyde; NSC 40738; 5-羟甲基-2-呋喃甲醛; 5-羟甲基-2-糠醛; 5-羟甲基糠醛; 5-(羟甲基)糠醛; 5-羟甲基-2-糠醛; 5-羟基甲基呋喃甲醛

Database IDs

• CAS Number: 67-47-0
• EC Number: 200-654-9
• MDL Number: MFCD00003234
• Beilstein Number: 110889
• Merck Index: 144832
• PubChem SID: 24902006; 162033234; 24895618
• PubChem CID: 237332
• CHEBI ID: 412516
• CHEMBL: 185885
• Chemspider ID: 207215
• KEGG ID: C11101
• Wikipedia Title: Hydroxymethylfurfural
• Flavis Number: 13.139

CALCULATED PROPERTIES

• Acid pKa: 13.645733
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.10135385
• 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

• Solubility: Chloroform; Methanol
• Apperance: Liquid; Off-White to Beige Solid
• Melting Point: 28-34 °C(lit.); 30–34 °C; 32 - 35°C; 32-33°C; 32-35°C; 32-35°C
• Boiling Point: 114–116 °C (1 mbar); 114-116 °C/1 mmHg(lit.); 114-116°C @ 1mm; 114-116°C/1mm
• Flash Point: 174.2 °F; 79 °C; 79.4°C; 79°C(174°F)
• Density: 1.206; 1.243 g/mL at 25 °C(lit.); 1.29 g/cm^3
• Refractive Index: 1.5620; n20/D 1.562(lit.)
• Hydrophobicity(logP): -0.367
• Organoleptic: butter; caramel; musty

Safety Information

• Storage Condition: 0°C, Store Under Nitrogen, Protect from light; Amber Vial, -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Air & Light Sensitive; IRRITANT; Irritant; Light Sensitive, Very Hygroscopic
• RTECS: LT7031100
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38; 36/37/38-52/53; R:36/37/38
• Safety Statements: 26-36; 26-37; S:20-25-26-37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥99%; 95%; 95+%; 98%; 98+%; 99%
• Grade: Halal; Kosher
• Empirical Formula (Hill Notation): C6H6O3

DETAILS

MP Biomedicals - 02157467

Purity: 95%

Sigma Aldrich - W501808

Packaging
1 kg in poly bottle
100 g in poly bottle
1, 25 g in glass bottle

Sigma Aldrich - H40807

Packaging
1, 5 g in glass bottle
250 mg in glass bottle

Toronto Research Chemicals - H947000

An 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)