Dihydro-2，2-dimethyl-5-phenyl-3(2H)-furanone - ≥95% , CAS No.63678-00-2

CAS: 63678-00-2 Cat. No.: D769376 Molecular Weight: 190.2384

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1(C(=O)CC(O1)C2=CC=CC=C2)C
• InChIKey: BPOHJJWGUCBNFI-UHFFFAOYSA-N
• INCHI: 1S/C12H14O2/c1-12(2)11(13)8-10(14-12)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3
• Isomeric SMILES: CC1(C(=O)CC(O1)C2=CC=CC=C2)C
• Molecular Weight: 190.2384

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: Benzene and substituted derivatives Tetrahydrofurans Cyclic ketones Oxacyclic compounds Dialkyl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenoid - 3-furanone - Monocyclic benzene moiety - Tetrahydrofuran - Cyclic ketone - Ketone - Oxacycle - Ether - Dialkyl ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic 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: 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

• Boil Point(°C): 120-121°C at 7 mmHg
• Melt Point(°C): 35-36 °C
• Molecular Weight: 190.240 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 190.099 Da
• Monoisotopic Mass: 190.099 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 226.000
• 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