Phenethyl 2-furoate - ≥95% , CAS No.7149-32-8

CAS: 7149-32-8 Cat. No.: P1065396 Molecular Weight: 216.23 EC Number: 639-136-6 PubChem CID: 251531

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CCOC(=O)C2=CC=CO2
• IUPAC Name: 2-phenylethyl furan-2-carboxylate
• InChIKey: QKPSYARWSBJEDY-UHFFFAOYSA-N
• INCHI: 1S/C13H12O3/c14-13(12-7-4-9-15-12)16-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2
• Isomeric SMILES: C1=CC=C(C=C1)CCOC(=O)C2=CC=CO2
• PubChem CID: 251531
• Molecular Weight: 216.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Furans
      • Subclass Furoic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Furans
• Subclass: Furoic acid and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Furoic acid esters
• Alternative Parents: Benzene and substituted derivatives Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Furoic acid ester - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid.
• 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

• Refractive Index: n20/D 1.546 (lit.)
• Flash Point(°F): >235.4 °F
• Flash Point(°C): >113 °C
• Molecular Weight: 216.230 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 216.079 Da
• Monoisotopic Mass: 216.079 Da
• Topological Polar Surface Area: 39.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 221.000
• 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