Phenethyl tiglate - ≥98% , CAS No.55719-85-2

CAS: 55719-85-2 Cat. No.: P1060827 Molecular Weight: 204.26 EC Number: 259-774-5 PubChem CID: 5357002

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC=C(C)C(=O)OCCC1=CC=CC=C1
• IUPAC Name: 2-phenylethyl (E)-2-methylbut-2-enoate
• InChIKey: KVMWYGAYARXPOL-QDEBKDIKSA-N
• INCHI: 1S/C13H16O2/c1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12/h3-8H,9-10H2,1-2H3/b11-3+
• Isomeric SMILES: C/C=C(\C)/C(=O)OCCC1=CC=CC=C1
• PubChem CID: 5357002
• Molecular Weight: 204.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Benzene and substituted derivatives Enoate esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fatty acid ester - Benzenoid - Monocyclic benzene moiety - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty 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 1.514 (lit.)
• Flash Point(°F): Not applicable
• Flash Point(°C): Not applicable
• Boil Point(°C): 139-140℃/7mmHg (lit.)
• Molecular Weight: 204.260 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 204.115 Da
• Monoisotopic Mass: 204.115 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 225.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1