Vinyl Cinnamate (stabilized with MEHQ) - ≥99%(GC) , CAS No.3098-92-8

CAS: 3098-92-8 Cat. No.: V162950 Molecular Weight: 174.2 EC Number: 680-983-6 PubChem CID: 5371819

GRADE & PURITY ≥99%(GC)

Synonyms

FS-9600 | WGXGKXTZIQFQFO-CMDGGOBGSA-N | Cinnamic Acid Vinyl Ester | Vinyl cinnamate | CINNAMICACID VINYLESTER | Vinyl (2E)-3-phenyl-2-propenoate # | AKOS025295124 | DTXSID601020990 | ethenyl (E)-3-phenylprop-2-enoate | Vinyl Cinnamate (stabilized with MEH

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

FS-9600 | WGXGKXTZIQFQFO-CMDGGOBGSA-N | Cinnamic Acid Vinyl Ester | Vinyl cinnamate | CINNAMICACID VINYLESTER | Vinyl (2E)-3-phenyl-2-propenoate # | AKOS025295124 | DTXSID601020990 | ethenyl (E)-3-phenylprop-2-enoate | Vinyl Cinnamate (stabilized with MEH

Specifications & Purity

≥99%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥99%(GC)

Names and Identifiers

• Canonical Smiles: C=COC(=O)C=CC1=CC=CC=C1
• IUPAC Name: ethenyl (E)-3-phenylprop-2-enoate
• InChIKey: WGXGKXTZIQFQFO-CMDGGOBGSA-N
• INCHI: 1S/C11H10O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h2-9H,1H2/b9-8+
• Isomeric SMILES: C=COC(=O)/C=C/C1=CC=CC=C1
• PubChem CID: 5371819
• Molecular Weight: 174.2
• Reaxy-Rn: 2043181

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamic acids and derivatives
      • Subclass Cinnamic acid esters

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Cinnamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acid esters
• Alternative Parents: Styrenes Fatty acid esters Enol esters Enoate esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid ester - Styrene - Fatty acid ester - Monocyclic benzene moiety - Benzenoid - Fatty acyl - Enoate ester - Enol ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic 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

• Solubility: Soluble in Methanol
• Refractive Index: 1.59
• Flash Point(°F): 132°C(lit.)
• Flash Point(°C): 132°C(lit.)
• Boil Point(°C): 125 °C/6.8 mmHg
• Melt Point(°C): -28 °C
• Molecular Weight: 174.200 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 174.068 Da
• Monoisotopic Mass: 174.068 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 200.000
• 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

References

1. Qianrui Zhao, Xi Zhang, Meng Zhou, Miao Lai, Dingxia Zhou, Yake Wang, Fang Liu, Mingqin Zhao.  (2023)  Condition optimization and kinetic evaluation of Novozym 435-catalyzed synthesis of aroma pyridine esters.  Molecular Catalysis,      [PMID:] [10.1016/j.mcat.2023.113532]

2. Jie Liu, Ailing Hui, Jinghe Wang, Qingfeng Hu, Shengnan Li, Yuanli Chen, Zeyu Wu, Wencheng Zhang.  (2023)  Discovery of acylated isoquercitrin derivatives as potent anti-neuroinflammatory agents in vitro and in vivo.  CHEMICO-BIOLOGICAL INTERACTIONS,      [PMID:37579935] [10.1016/j.cbi.2023.110675]