Phenyl acetate - ≥98% , CAS No.122-79-2

CAS: 122-79-2 Cat. No.: P108579 Peso molecular: 136.15 Beilstein Registry Number: 636458 Número EC: 204-575-0

GRADE & PURITY ≥98%

Synonyms

Q419645 | DTXSID3051626 | FT-0673718 | PS-5400 | PHENYL ACETATE [MI] | PHENYL ACETATE [FHFI] | PHENYL ACETATE [HSDB] | (Acetyloxy)benzene | Acetylphenol | NSC27795 | NSC-27795 | AI3-01972 | Fenylester kyseliny octove | InChI=1/C8H8O2/c1-7(9)10-8-5-3-2-4-6

Storage

Desiccated,Room temperature

Shipped In

Normal

Descripción general

Phenyl acetate is an aromatic ester. Phenyl acetate levels in urine are marker for the diagnosis of some forms of unipolar major depressive disorders. It undergoes Fries rearrangement to form a mixture of o- and p-hydroxyacetophenones which are useful intermediates in manufacture of pharmaceuticals.

Specifications

Sinónimos

Q419645 | DTXSID3051626 | FT-0673718 | PS-5400 | PHENYL ACETATE [MI] | PHENYL ACETATE [FHFI] | PHENYL ACETATE [HSDB] | (Acetyloxy)benzene | Acetylphenol | NSC27795 | NSC-27795 | AI3-01972 | Fenylester kyseliny octove | InChI=1/C8H8O2/c1-7(9)10-8-5-3-2-4-6

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Desiccated, Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488183137
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183137
• Sonrisas canónicas: CC(=O)OC1=CC=CC=C1
• IUPAC Name: phenyl acetate
• InChIKey: IPBVNPXQWQGGJP-UHFFFAOYSA-N
• INCHI: 1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3
• Isómeros SMILES: CC(=O)OC1=CC=CC=C1
• WGK Alemania: 2
• RTECS: AJ2800000
• Número ONU: 1993
• Grupo de embalaje: I
• Peso molecular: 136.15
• Beilstein: 636458
• Reaxy-Rn: 636458
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=636458&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol esters
• Alternative Parents: Phenoxy compounds Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenol ester - Phenoxy compound - Monocyclic benzene moiety - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
• External Descriptors: acetate 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

Objetivos asociados (humanos)

PON1 Tbio Serum paraoxonase/arylesterase 1 (96 Activities)

Discover Target: PON1

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A498 (42825 Activities)

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U-251 (51189 Activities)

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786-0 (47912 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in water (4 g/L at 20°C).
• Sensibilidad: heat sensitive
• Índice de refracción: 1.501
• Punto de inflamación (°F): 170.6 °F
• Punto de inflamación (°C): 76℃
• Punto de ebullición (°C): 195-196°C
• Peso molecular: 136.150 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 136.052 Da
• Monoisotopic Mass: 136.052 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 114.000
• 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

Referencias

1. 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]

2. Yuanyuan Zhang, Yangjian Sun, Hui Tang, Qiuxiang Zhao, Wenjie Ren, Kuiying Lv, Fengke Yang, Fanye Wang, Junhong Liu.  (2020)  One-Pot Enzymatic Synthesis of Enantiopure 1,3-Oxathiolanes Using Trichosporon laibachii Lipase and the Kinetic Model.  ORGANIC PROCESS RESEARCH & DEVELOPMENT,      [PMID:] [10.1021/acs.oprd.0c00010]

3. Bing Wang, Rui‑Ning Yang, Yue‑Rong Zhu, Ji‑Cheng Xing, Xiao‑Wei Lou, Yu‑Jie He, Qi‑Long Ding, Ming‑Yue Zhang, Hong Qiu.  (2016)  Involvement of xanthine oxidase and paraoxonase 1 in the process of oxidative stress in nonalcoholic fatty liver disease.  Molecular Medicine Reports,  15  (1): (387-395).  [PMID:27959408] [10.3892/mmr.2016.6025]

4. Haoran Yuan, Xiang Fang, Qiyi Ma, Jianyong Mao, Kexian Chen, Zhirong Chen, Haoran Li.  (2016)  New mechanistic insight into the aerobic oxidation of methylaromatic compounds catalyzed by Co–Mn–Br and its applications.  JOURNAL OF CATALYSIS,      [PMID:] [10.1016/j.jcat.2016.04.014]

5. Lin Wang, Hao Jiang, Jun Zhang, Xinhua He, Fangfang Li, Jing Feng, Bo Pan.  (2024)  Identifying the photoproduction sites of reactive oxygen species in dissolved black carbon: A remarkable role of oxygenated functional groups.  APPLIED CATALYSIS B-ENVIRONMENTAL,      [PMID:] [10.1016/j.apcatb.2024.123921]

6. Wenna Tang, Letao Guo, Lixia Yang, Liewei Qiu, Hongchen Liu, Mei Yang.  (2026)  Enhanced utilization of ester enolates in slow-kinetic α-functionalization of esters: Insights into enolate consumption and preservation strategies.  CHEMICAL ENGINEERING SCIENCE,      [PMID:] [10.1016/j.ces.2026.123675]