Furaneol - 10mM in DMSO , CAS No.3658-77-3

CAS: 3658-77-3 Cat. No.: F423639 Molecular Weight: 128.13 Beilstein Registry Number: 1281357 EC Number: 222-908-8

GRADE & PURITY 10mM in DMSO

Synonyms

DIMETHYLHYDROXY FURANONE [INCI] | 4-HYDROXY-2,5-DIMETHYL-3(2H)-FURANONE [FHFI] | D1569 | Alletone | 2,5-Dimethyl-4-hydroxy-3(2H)-furanone-13C2 | ALNOSE | 2,5-Dimethyl-3-hydroxy-4-oxo-4,5-dihydrofuran | SCHEMBL57008 | 2,5-dimethyl-4-hydroxy-3[2H] furanone

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Furaneol is a flavor compound that occurs in fruits such as pineapple, strawberry and mango.

Specifications

Synonyms

DIMETHYLHYDROXY FURANONE [INCI] | 4-HYDROXY-2, 5-DIMETHYL-3(2H)-FURANONE [FHFI] | D1569 | Alletone | 2, 5-Dimethyl-4-hydroxy-3(2H)-furanone-13C2 | ALNOSE | 2, 5-Dimethyl-3-hydroxy-4-oxo-4, 5-dihydrofuran | SCHEMBL57008 | 2, 5-dimethyl-4-hydroxy-3[2H] furanone

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Names and Identifiers

• Canonical Smiles: CC1C(=O)C(=C(O1)C)O
• IUPAC Name: 4-hydroxy-2,5-dimethylfuran-3-one
• InChIKey: INAXVXBDKKUCGI-UHFFFAOYSA-N
• INCHI: 1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3
• Isomeric SMILES: CC1C(=O)C(=C(O1)C)O
• WGK Germany: 3
• RTECS: LU3990000
• Molecular Weight: 128.13
• Beilstein: 1281357
• Reaxy-Rn: 1281357
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1281357&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Dihydrofurans
      • Subclass Furanones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Dihydrofurans
• Subclass: Furanones
• Intermediate Tree Nodes: Not available
• Direct Parent: Furanones
• Alternative Parents: Vinylogous esters Cyclic ketones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 3-furanone - Vinylogous ester - Cyclic ketone - Ketone - Oxacycle - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as furanones. These are compounds containing a furan ring bearing a ketone group.
• External Descriptors: cyclic ketone - furans - enol

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 & Heat Sensitive
• Refractive Index: 1.435
• Boil Point(°C): 230℃
• Melt Point(°C): 75-80°C
• Molecular Weight: 128.130 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 128.047 Da
• Monoisotopic Mass: 128.047 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 181.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

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