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

CAS: 122-79-2 Cat. No.: P108579 Molecular Weight: 136.15 Beilstein Registry Number: 636458 EC Number: 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

Overview

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

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

Specifications & Purity

≥98%

Storage

Desiccated, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488183137
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183137
• Canonical Smiles: 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
• Isomeric SMILES: CC(=O)OC1=CC=CC=C1
• WGK Germany: 2
• RTECS: AJ2800000
• UN Number: 1993
• Packing Group: I
• Molecular Weight: 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
    • Class Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(Human)

PON1 Tbio Serum paraoxonase/arylesterase 1 (96 Activities)

Discover Target: PON1

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A498 (42825 Activities)

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CAKI-1 (44928 Activities)

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CCRF-CEM (65223 Activities)

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DLD-1 (17511 Activities)

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DMS-273 (14108 Activities)

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HL-60 (67320 Activities)

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HT-29 (80576 Activities)

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K562 (73714 Activities)

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M14 (47487 Activities)

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MOLT-4 (49676 Activities)

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OVCAR-3 (48710 Activities)

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OVCAR-5 (45555 Activities)

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OVCAR-8 (47708 Activities)

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RPMI-8226 (44974 Activities)

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RXF 393 (41971 Activities)

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RXF 631 (11415 Activities)

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SF-295 (48000 Activities)

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SK-MEL-2 (46422 Activities)

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SK-MEL-28 (48833 Activities)

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SK-MEL-5 (47095 Activities)

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SN12C (47755 Activities)

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SNB-19 (46794 Activities)

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U-251 (51189 Activities)

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UACC-257 (46019 Activities)

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UACC-62 (47335 Activities)

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UO-31 (46270 Activities)

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786-0 (47912 Activities)

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A549 (127892 Activities)

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EKVX (44102 Activities)

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NCI-H322M (45589 Activities)

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HCC 2998 (41480 Activities)

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HCT-116 (91556 Activities)

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NCI-H460 (60772 Activities)

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SF-268 (49410 Activities)

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IGROV-1 (47897 Activities)

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KM-20L2 (14967 Activities)

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LOX IMVI (44321 Activities)

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HOP-62 (47048 Activities)

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LXFL 529 (14112 Activities)

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M19-MEL (15326 Activities)

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Malme-3M (44254 Activities)

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SNB-75 (44215 Activities)

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NCI-H226 (44470 Activities)

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NCI-H23 (49055 Activities)

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NCI-H522 (44358 Activities)

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SF-539 (44845 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water (4 g/L at 20°C).
• Sensitivity: heat sensitive
• Refractive Index: 1.501
• Flash Point(°F): 170.6 °F
• Flash Point(°C): 76℃
• Boil Point(°C): 195-196°C
• Molecular Weight: 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

References

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]