PRODUCTS

(ACETYLOXY)BENZENE

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

CAS Number: 122-79-2
EC Number: 204-575-0
Molecular Formula: C8H8O2
Molecular Weight (g/mol): 136.15

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

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

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

(Acetyloxy)benzene is an acetate ester obtained by the formal condensation of phenol with acetic acid.
(Acetyloxy)benzene is a member of (Acetyloxy)benzenes and a member of benzenes.
(Acetyloxy)benzene is functionally related to a phenol.

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

(Acetyloxy)benzene, also known as Phenylacetate, 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.

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

(Acetyloxy)benzene, 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.

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

(Acetyloxy)benzene is also a parent compound for other transformation products, including but not limited to, hydratropic acid, 2,4,5-trihydroxyphenylacetic acid, and mandelamide.
(Acetyloxy)benzene 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 (Acetyloxy)benzene a potential biomarker for the consumption of these food products.

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

In humans, (Acetyloxy)benzene is involved in the (Acetyloxy)benzene metabolism.
Moreover, (Acetyloxy)benzene is found to be associated with kidney disease and phenylketonuria.

(Acetyloxy)benzene is a non-carcinogenic (not listed by IARC) potentially toxic compound.
(Acetyloxy)benzene 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.

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

(Acetyloxy)benzene level in urine was used as a marker for the diagnosis of some forms of unipolar major depressive disorders.
(Acetyloxy)benzene 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.

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

(Acetyloxy)benzene 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 (Acetyloxy)benzene:
(Acetyloxy)benzene is used as a solvent, laboratory reagent, and in organic synthesis
(Acetyloxy)benzene is solvent, organic sythesis, laboratory reagent

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

Uses at industrial sites:
(Acetyloxy)benzene has an industrial use resulting in manufacture of another substance (use of intermediates).
(Acetyloxy)benzene is used for the manufacture of: chemicals.
Release to the environment of (Acetyloxy)benzene 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 (Acetyloxy)benzene:

Cellular Locations:
Cytoplasm
Extracellular

Handling and Storage of (Acetyloxy)benzene:

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 (Acetyloxy)benzene:

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:
(Acetyloxy)benzene 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 (Acetyloxy)benzene:

General advice:
Show (Acetyloxy)benzene 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 (Acetyloxy)benzene:

Unsuitable extinguishing media:
For (Acetyloxy)benzene no limitations of extinguishing agents are given.

Special hazards arising from (Acetyloxy)benzene 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 (Acetyloxy)benzene:

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 (Acetyloxy)benzene:

Personal protection:
Filter respirator for organic gases and vapours adapted to the airborne concentration of (Acetyloxy)benzene.
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 (Acetyloxy)benzene:
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.

Identifiers of (Acetyloxy)benzene:
CAS Number: 122-79-2
ChEBI: CHEBI:8082
ChemSpider: 28969
ECHA InfoCard: 100.004.160
PubChem CID: 31229
UNII: 355G9R500Y
CompTox Dashboard (EPA): DTXSID3051626
InChI: InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3
Key: IPBVNPXQWQGGJP-UHFFFAOYSA-N
InChI=1/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3
Key: IPBVNPXQWQGGJP-UHFFFAOYAF
SMILES: CC(=O)Oc1ccccc1

Synonym(s): Acetic acid phenyl ester
Linear Formula: CH3COOC6H5
CAS Number: 122-79-2
Molecular Weight: 136.15
Beilstein: 636458
EC Number: 204-575-0
MDL number: MFCD00008699
PubChem Substance ID: 24846821
NACRES: NA.22

CAS: 122-79-2
Molecular Formula: C8H8O2
Molecular Weight (g/mol): 136.15
MDL Number: MFCD00008699
InChI Key: IPBVNPXQWQGGJP-UHFFFAOYSA-N
PubChem CID: 31229
ChEBI: CHEBI:8082
IUPAC Name: phenyl acetate
SMILES: CC(=O)OC1=CC=CC=C1

Properties of (Acetyloxy)benzene:
Chemical formula: C8H8O2
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.)
SMILES string: CC(=O)Oc1ccccc1
InChI: 1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3
InChI key: IPBVNPXQWQGGJP-UHFFFAOYSA-N
Gene Information: human ... PON1(5444)

Molecular Weight: 136.15 g/mol
XLogP3: 1.5
Hydrogen Bond Donor Count: 0
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
Isotope Atom Count: 0
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Covalently-Bonded Unit Count: 1
Compound Is Canonicalized: Yes

Specifications of (Acetyloxy)benzene:
Color: Colorless
Boiling Point: 195°C
Quantity: 25 g
Formula Weight: 136.15
Percent Purity: ≥98.0% (GC)
Physical Form: Liquid
Chemical Name or Material: Phenyl Acetate

Names of (Acetyloxy)benzene:

Regulatory process names:
Phenyl acetate
phenyl acetate

IUPAC names:
Phenyl Acetate
Phenyl acetate
phenyl acetate
phenyl acetate

Preferred IUPAC name:
Phenyl acetate

Systematic IUPAC name:
Phenyl ethanoate

Other names:
Phenol acetate
(Acetyloxy)benzene
Acetoxybenzene

Other identifiers:
122-79-2

Synonyms of (Acetyloxy)benzene:
(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
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