5-Acetoxymethylfurfural - ≥98%(GC) , CAS No.10551-58-3

CAS: 10551-58-3 Cat. No.: A151025 Molecular Weight: 168.15 Beilstein Registry Number: 18,15 EC Number: 234-137-4

GRADE & PURITY ≥98%(GC)

Synonyms

AKOS015913443 | 5-Acetoxymethyl-2-furaldehyde, 99% | 5-acetoxymethyl-2-furanaldehyde | 5-Formylfurfuryl acetate | InChI=1/C8H8O4/c1-6(10)11-5-8-3-2-7(4-9)12-8/h2-4H,5H2,1H | 5-(acetyloxy) methyl-2-furancarboxaldehyde | 5-ACETOXYMETHYL-2-FURFURAL | FT-0619

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

5-Acetoxymethyl-2-furaldehyde is a volatile flavor compound present in berrycactus. It is a potential sweet modulator compound present in traditional balsamic vinegar of Modena

Specifications

Synonyms

AKOS015913443 | 5-Acetoxymethyl-2-furaldehyde, 99% | 5-acetoxymethyl-2-furanaldehyde | 5-Formylfurfuryl acetate | InChI=1/C8H8O4/c1-6(10)11-5-8-3-2-7(4-9)12-8/h2-4H, 5H2, 1H | 5-(acetyloxy) methyl-2-furancarboxaldehyde | 5-ACETOXYMETHYL-2-FURFURAL | FT-0619

Specifications & Purity

≥98%(GC)

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(GC)

Names and Identifiers

• Canonical Smiles: CC(=O)OCC1=CC=C(O1)C=O
• IUPAC Name: (5-formylfuran-2-yl)methyl acetate
• InChIKey: QAVITTVTXPZTSE-UHFFFAOYSA-N
• INCHI: 1S/C8H8O4/c1-6(10)11-5-8-3-2-7(4-9)12-8/h2-4H,5H2,1H3
• Isomeric SMILES: CC(=O)OCC1=CC=C(O1)C=O
• WGK Germany: 3
• Molecular Weight: 168.15
• Beilstein: 18,15
• Reaxy-Rn: 139154
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=139154&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Aldehydes
          • Level6 Aryl-aldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Aldehydes
• Direct Parent: Aryl-aldehydes
• Alternative Parents: Heteroaromatic compounds Furans Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-aldehyde - Heteroaromatic compound - Furan - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl-aldehydes. These are compounds containing an aldehyde group directly attached to an aromatic ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: air sensitive;heat sensitive
• Flash Point(°C): 108 °C
• Boil Point(°C): 122°C/2mmHg(lit.)
• Melt Point(°C): 53-55 °C
• Molecular Weight: 168.150 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 168.042 Da
• Monoisotopic Mass: 168.042 Da
• Topological Polar Surface Area: 56.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 178.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1