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ACETOXYBENZENE

Acetoxybenzene, also known as Phenylacetate, is an aromatic fatty acid metabolite of phenylalanine with potential antineoplastic activity.
Naturally occurring in mammals, Acetoxybenzene induces differentiation, growth inhibition, and apoptosis in tumor cells.
Acetoxybenzene is an acetate ester obtained by the formal condensation of phenol with acetic acid.

CAS Number: 122-79-2
EC Number: 204-575-0
IUPAC Name: Phenyl acetate
Chemical Formula: C8H8O2

Other names: (Acetyloxy)benzene, 100843-EP2301983A1, 100843-EP2371831A1, 122-79-2, 355G9R500Y, 4-06-00-00613 (Beilstein Handbook Reference), A0043, ACETATE, PHENYL, Acetates, acetic acid phenyl, Acetic acid phenyl ester, Acetic acid, phenyl ester, ACETIC ACID, PHENYLESTER, Acetic acid,phenyl ester, Acetic acid-phenyl ester, Acetoxybenzene, Acetyl phenol, Acetylphenol, Actate de phnyle, AI3-01972, AKOS002710242, bmse000481, bmse010117, BRN 0636458, C00548, CHEBI:8082, CHEMBL289559, CS-0102517, CS-O-10949, D88203, DTXCID4030178, DTXSID3051626, EC 204-575-0, EINECS 204-575-0, FEMA 3958, FEMA NO. 3958, Fenylester kyseliny octove, Fenylester kyseliny octove [Czech], FT-0659102, FT-0673718, HSDB 2667, HY-128733, MFCD00008699, NCI60_002262, NSC 27795, NSC-27795, NSC27795, Phen-d5-ol, acetate, Phenol acetate, phenoxy ethan-1-one, PHENYL ACETATE, PHENYL ACETATE [FHFI], PHENYL ACETATE [HSDB], PHENYL ACETATE [MI], Phenyl acetate, 99%, Phenyl acetate, analytical standard, Phenyl ester of acetic acid, PhOAc, PIPERAZINECITRATEHYDRATE, PS-5400, Q419645, QY9, SCHEMBL35500, STK022563, UNII-355G9R500Y, W-109455, WLN: 1VOR, 2-Phenylacetate, Benzeneacetate, Benzeneacetic acid, ion(1-) [ACD/Index Name], BENZYLFORMATE, Phenylacetat [German] [ACD/IUPAC Name], Phenylacetate [ACD/IUPAC Name] [Wiki], Phénylacétate [French] [ACD/IUPAC Name], Phenylethanoate, w-Phenylacetate, ω-Phenylacetate, 103-82-2 [RN], 2-phenylethanoate, 3539899 [Beilstein], acetate, phenyl-, A-PHENYL-ACETATE, phenylacetate anion, phenylacetate(1-), phenylacetic acid anion, 122-79-2 [RN], 204-575-0 [EINECS], 355G9R500Y, 636458 [Beilstein], Acétate de phényle [French] [ACD/IUPAC Name], Acetic acid phenyl ester, Acetic acid, phenyl ester [ACD/Index Name], AJ2800000, MFCD00008699 [MDL number], Phenyl acetate [ACD/IUPAC Name] [Wiki], Phenyl-acetat [German] [ACD/IUPAC Name], (2,3,4,5,6-Pentadeuteriophenyl) acetate, [122-79-2] [RN], 1072946-32-7 [RN], 1072946-33-8 [RN], 122-84-9 [RN], 204-578-7 [EINECS], 22705-26-6 [RN], 2-Phenylacetate, 4-06-00-00613 [Beilstein], 4-06-00-00613 (Beilstein Handbook Reference) [Beilstein], 4-08-00-00460 [Beilstein], 4-13-00-00137 [Beilstein], 4'-Methoxyphenyl-2-propanone, Acetic acid phenyl ester; Phenyl ethanoate, Acetic acid, phenylester, Acetic acid-phenyl ester, Acetoxybenzene, Acetyl phenol, EINECS 204-575-0, FEMA 3958, Fenylester kyseliny octove, Fenylester kyseliny octove [Czech], MFCD03792523 [MDL number], o-Acetylphenol, PHENOL ACETATE, phenyl acetate on polystyrene, ca 4 mmol/g, PHENYL ACETATE|PHENYL ACETATE, Phenyl Acetate-d5, phenyl acetic acid, Phenyl ester of acetic acid, phenyl ethanoate, Phenylacetate [ACD/IUPAC Name] [Wiki], PS-5400, QY9, UNII:355G9R500Y, UNII-355G9R500Y, WLN: 1VOR

Acetoxybenzene is the ester of phenol and acetic acid.
Acetoxybenzene can be produced by reacting phenol (Which can be produced by decarboxylation of aspirin)with acetic anhydride or acetyl chloride.

Acetoxybenzene can be separated into phenol and an acetate salt, via saponification: heating the Acetoxybenzene with a strong base, such as sodium hydroxide, will produce phenol and an acetate salt (sodium acetate, if sodium hydroxide were used).

Acetoxybenzene mechanisms of action include decreased protein prenylation, activation of the peroxisome proliferation-activated receptors, inhibition of DNA methylation, and depletion of glutamine.
Acetoxybenzene 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.
Acetoxybenzene has a phenolic-like taste.

Acetoxybenzene is an acetate ester obtained by the formal condensation of phenol with acetic acid.
Acetoxybenzene is a member of Acetoxybenzenes and a member of benzenes.
Acetoxybenzene is functionally related to a phenol.

Acetoxybenzene is a natural product found in Euglena gracilis and Arabidopsis thaliana with data available.
Acetoxybenzene is a metabolite found in or produced by Saccharomyces cerevisiae.

Acetoxybenzene, also known as (Acetyloxy)benzene, is the ester of acetic acid and phenol and used most often as a solvent.
Ungraded products supplied by Spectrum are indicative of a grade suitable for general industrial use or research purposes and typically are not suitable for human consumption or therapeutic use.

Acetoxybenzene is registered under the REACH Regulation but is not currently being manufactured in and / or imported to the European Economic Area.
Acetoxybenzene is used at industrial sites and in manufacturing.

Acetoxybenzene, also known as Phenylacetic acid or alpha-toluic acid, belongs to benzene and substituted derivatives class of compounds.
Those are aromatic compounds containing one monocyclic ring system consisting of benzene.

Acetoxybenzene is slightly soluble (in water) and a weakly acidic compound (based on its pKa).
Acetoxybenzene can be synthesized from acetic acid.

Acetoxybenzene is also a parent compound for other transformation products, including but not limited to, hydratropic acid, 2,4,5-trihydroxyphenylacetic acid, and mandelamide.
Acetoxybenzene is a sweet, civet, and floral tasting compound and can be found in a number of food items such as hyssop, cowpea, endive, and shea tree, which makes Acetoxybenzene a potential biomarker for the consumption of these food products.

Acetoxybenzene can be found primarily in most biofluids, including cerebrospinal fluid (CSF), saliva, feces, and blood.
Acetoxybenzene exists in all living species, ranging from bacteria to humans.

In humans, Acetoxybenzene is involved in the Acetoxybenzene metabolism.
Moreover, Acetoxybenzene is found to be associated with kidney disease and phenylketonuria.

Acetoxybenzene is a non-carcinogenic (not listed by IARC) potentially toxic compound.
Acetoxybenzene is a drug which is used for use as adjunctive therapy for the treatment of acute hyperammonemia and associated encephalopathy in patients with deficiencies in enzymes of the urea cycle.

Acetoxybenzene is the ester of a phenol and acetic acid.
Acetoxybenzene is a metabolite of anticancer drug phenylbutyrate (PB), natural neurotransmitter phenylethylamine.
Naturally, Acetoxybenzene is an odorant found in strawberries, passion fruit, and black tea.

Acetoxybenzene level in urine was used as a marker for the diagnosis of some forms of unipolar major depressive disorders.
Acetoxybenzene is used as a tool substrate to study esterase activity in the blood of patients in clinical studies of the effect of nutritional supplements on paraoxonase-1 levels.

Molar mass: 136.150 g·mol−1
Density: 1.075 g/mL
Melting point: −30 °C (−22 °F; 243 K)
Boiling point: 195–196 °C (383–385 °F; 468–469 K)
Magnetic susceptibility (χ): -82.04·10−6 cm3/mol

Quality Level: 100
Assay: 99%
Refractive index: n20/D 1.501 (lit.)
bp: 196 °C (lit.)
Density: 1.073 g/mL at 25 °C (lit.)

Molecular Weight: 136.15 g/mol
XLogP3: 1.5
Hydrogen Bond Acceptor Count: 2
Rotatable Bond Count: 2
Exact Mass: 136.052429494 g/mol

Monoisotopic Mass: 136.052429494 g/mol
Topological Polar Surface Area: 26.3Å²
Heavy Atom Count: 10
Complexity: 114
Covalently-Bonded Unit Count: 1

Compound Is Canonicalized: Yes
Color: Colorless
Boiling Point: 195°C
Quantity: 25 g
Formula Weight: 136.15
Percent Purity: ≥98.0% (GC)

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

Acetoxybenzene is produced from bacterial degradation of unabsorbed phenylalanine.

In health, beneficial intestinal bacteria produce some B-vitamins and provide stimulus for proper immune function.
However, if your stomach acid is not adequate, if you fail to digest protein, or if your diet does not supply sufficient fiber, the resulting overgrowth of unfavorable bacteria can release toxic products that your body must remove.

Uses of Acetoxybenzene:
Acetoxybenzene is used as a solvent, laboratory reagent, and in organic synthesis
Acetoxybenzene is solvent, organic sythesis, laboratory reagent

Acetoxybenzene is high-boiling aprotic solvent
Acetoxybenzene is used as a chemical intermediate for the synthesis of o-hydroxyacetophenone; p-hydroxyacetophenone; synephrine

Uses at industrial sites:
Acetoxybenzene has an industrial use resulting in manufacture of another substance (use of intermediates).
Acetoxybenzene is used for the manufacture of: chemicals.
Release to the environment of Acetoxybenzene can occur from industrial use: as an intermediate step in further manufacturing of another substance (use of intermediates).

Industry Uses:
Intermediates

Human Metabolite Information of Acetoxybenzene:

Cellular Locations:
Cytoplasm
Extracellular

Handling and Storage of Acetoxybenzene:

Precautions for safe handling:
measures against static discharge.

Hygiene measures:
Change contaminated clothing.
Preventive skin protection recommended.
Wash hands after working with substance.

Conditions for safe storage, including any incompatibilities:

Storage conditions:
Tightly closed.

Storage class:
Storage class (TRGS 510): 10: Combustible liquids

Stability and Reactivity of Acetoxybenzene:

Reactivity:
Forms explosive mixtures with air on intense heating.
A range from approx. 15 Kelvin below the flash point is to be rated as critical.

Chemical stability:
Acetoxybenzene is chemically stable under standard ambient conditions (room temperature).

Conditions to avoid:
Strong heating.

Incompatible materials:
Strong oxidizing agents, Strong acids, Strong bases, Strong reducing agents Strong oxidizing agents, Strong acids, Strong bases, Strong reducing agents

First Aid Measures of Acetoxybenzene:

General advice:
Show Acetoxybenzene safety data sheet to the doctor in attendance.

After inhalation:
Fresh air.

In case of skin contact:
Take off immediately all contaminated clothing.
Rinse skin with water/ shower.

After eye contact:
Rinse out with plenty of water.
Remove contact lenses.

After swallowing:
Immediately make victim drink water (two glasses at most).
Consult a physician.

Firefighting Measures of Acetoxybenzene:
Unsuitable extinguishing media:
For Acetoxybenzene no limitations of extinguishing agents are given.

Special hazards arising from Acetoxybenzene or mixture:
Carbon oxides

Vapors are heavier than air and may spread along floors.
Forms explosive mixtures with air on intense heating.

Advice for firefighters:
In the event of fire, wear self-contained breathing apparatus.

Further information:
Remove container from danger zone and cool with water.
Prevent fire extinguishing water
from contaminating surface water or the ground water system.

Accidental Release Measures of Acetoxybenzene:

Personal precautions, protective equipment and emergency procedures:

Advice for non-emergency personnel:
Do not breathe vapors, aerosols.
Avoid substance contact.

Ensure adequate ventilation.
Keep away from heat and sources of ignition.
Evacuate the danger area, observe emergency procedures, consult an expert.

Environmental precautions:
Do not let product enter drains.

Methods and materials for containment and cleaning up:
Cover drains.
Collect, bind, and pump off spills.

Observe possible material restrictions.
Take up with liquid-absorbent material.

Dispose of properly.
Clean up affected area.

Accidental Release Measures of Acetoxybenzene:

Personal protection:
Filter respirator for organic gases and vapours adapted to the airborne concentration of Acetoxybenzene.
Collect leaking liquid in sealable containers.

Absorb remaining liquid in sand or inert absorbent.
Then store and dispose of according to local regulations.

Disposal Methods of Acetoxybenzene:
At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision.
Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.