Vinyl Benzoate (stabilized with MEHQ) - ≥99%(GC) , CAS No.769-78-8

CAS: 769-78-8 Cat. No.: V162943 Molecular Weight: 148.16 EC Number: 212-214-3 PubChem CID: 13037

GRADE & PURITY ≥99%(GC)

Synonyms

BRN 2041125 | DTXSID50227700 | WLN: 1U1OVR | A855147 | 2-BENZYL-4,4,4-TRIFLUORO-3-OXOBUTYRICACIDETHYLESTER | BENZOIC ACID, VINYL ESTER | Vinylester kyseliny benzoove [Czech] | Benzoic Acid Ethenyl ester | STL280432 | Benzoic acid vinyl ester | AKOS0158895

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Synonyms

BRN 2041125 | DTXSID50227700 | WLN: 1U1OVR | A855147 | 2-BENZYL-4, 4, 4-TRIFLUORO-3-OXOBUTYRICACIDETHYLESTER | BENZOIC ACID, VINYL ESTER | Vinylester kyseliny benzoove [Czech] | Benzoic Acid Ethenyl ester | STL280432 | Benzoic acid vinyl ester | AKOS0158895

Specifications & Purity

≥99%(GC)

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

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

Purity

≥99%(GC)

Names and Identifiers

• Canonical Smiles: C=COC(=O)C1=CC=CC=C1
• IUPAC Name: ethenyl benzoate
• InChIKey: KOZCZZVUFDCZGG-UHFFFAOYSA-N
• INCHI: 1S/C9H8O2/c1-2-11-9(10)8-6-4-3-5-7-8/h2-7H,1H2
• Isomeric SMILES: C=COC(=O)C1=CC=CC=C1
• RTECS: DI1050000
• PubChem CID: 13037
• Molecular Weight: 148.16
• Reaxy-Rn: 2041125

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoyl derivatives Enol esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Enol ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• External Descriptors: benzoate ester

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Sensitivity: Sensitive to heat; sensitive to light
• Refractive Index: 1.53
• Flash Point(°F): 82°C(lit.)
• Flash Point(°C): 82°C(lit.)
• Boil Point(°C): 203 °C
• Melt Point(°C): -32 °C
• Molecular Weight: 148.160 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 148.052 Da
• Monoisotopic Mass: 148.052 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 146.000
• 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

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. Huajun Wang, Junwei He, Liming Zou, Chao Wang, Yan Vivian Li.  (2023)  Preparation of high-strength, high-modulus PVA fiber by synthesis of syndiotacticity-rich high molecular weight PVA polymers with VAc and VBz via emulsifier-free emulsion polymerization.  POLYMERS FOR ADVANCED TECHNOLOGIES,  34  (6): (1948-1958).  [PMID:] [10.1002/pat.6022]

3. Wei Chen, Huihui Wang, Wu Lan, Aiping Zhang, Chuanfu Liu.  (2022)  Fabrication of sugarcane bagasse ester-based porous nanofiber membrane by electrospinning for efficient oil-water separation.  INDUSTRIAL CROPS AND PRODUCTS,      [PMID:] [10.1016/j.indcrop.2022.115480]

4. Yao Jian, Gui Lun, Yin Shaocheng.  (2021)  A novel esterase from a soil metagenomic library displaying a broad substrate range.  AMB Express,  11  (1): (1-10).  [PMID:33666762] [10.1186/s13568-021-01198-5]

5. Xiyu Zang, Mingfeng Chang, Lan Zheng, Yingying Zhou, Yuqi Wang, Jiahao Ren, Le Wu, Xiaolong Han, Qian Wang, Jinqiao Wu.  (2019)  Synthesis and characterization of novel poly(ionic liquid)s and their viscosity-increasing effect.  JOURNAL OF MOLECULAR LIQUIDS,      [PMID:] [10.1016/j.molliq.2019.112044]

6. Xing Juan Chen, Guang Lei Yang, Xiao Dong Xu, Jin Jin Sheng, Jun Shen, Hong Xing Dong.  (2016)  Preparation and chromatographic evaluation of β-cyclodextrin derivative CSPs bearing substituted phenylcarbamate groups for HPLC.  JOURNAL OF LIQUID CHROMATOGRAPHY & RELATED TECHNOLOGIES,      [PMID:] [10.1080/10826076.2016.1227993]