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Acetophenone(CAS No. 98-86-2)

Acetophenone C8H8O (cas 98-86-2) Molecular Structure

98-86-2 Structure

Identification and Related Records

【Name】
Acetophenone
【CAS Registry number】
98-86-2
【Synonyms】
Methyl phenyl ketone
1-Phenylethanone
alpha-Acetophenone
【EINECS(EC#)】
202-708-7
【Molecular Formula】
C8H8O (Products with the same molecular formula)
【Molecular Weight】
120.15
【Inchi】
InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
【InChIKey】
KWOLFJPFCHCOCG-UHFFFAOYSA-N
【MOL File】
98-86-2.mol

Chemical and Physical Properties

【Appearance】
clear to light yellow liquid
【Density】
1.0266
【Melting Point】
19.6℃
【Boiling Point】
202℃
【Refractive Index】
1.5315-1.534
【Flash Point】
77℃
【Water】
5.5 g/L (20℃)
【Solubilities】
5.5 g/L (20 °C) in water
【Color/Form】
Liquid. Forms laminer crystals at low temperature.
【Stability】
Stable. Incompatible with strong oxidizing agents, strong bases, strong reducing agents. Combustible.
【HS Code】
29143900
【Storage temp】
2-8°C
【Spectral properties】
Index of refraction: 1.5339 @ 20 deg C/D
MAX ABSORPTION (ALC): 243 NM (LOG E= 4.12); SADTLER REFERENCE NUMBER: 3226 (IR, PRISM); 8290 (IR, GRATING); 953 (UV)
IR: 5181 (Coblentz Society Spectral Collection)
UV: 08-7 (Documentation of Molecular Spectroscopy Collection)
NMR: 192 (Varian Associates NMR Spectra Catalogue)
MASS: 61522 (NIST/EPA/MSDC Mass Spectral Database, 1990 Version)
【Computed Properties】
Molecular Weight:120.14852 [g/mol]
Molecular Formula:C8H8O
XLogP3:1.6
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:1
Tautomer Count:2
Exact Mass:120.057515
MonoIsotopic Mass:120.057515
Topological Polar Surface Area:17.1
Heavy Atom Count:9
Formal Charge:0
Complexity:101
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
Feature 3D Acceptor Count:1
Feature 3D Ring Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:2

Safety and Handling

【Hazard Codes】
Xn:Harmful;
【Risk Statements】
R22;R36
【Safety Statements 】
S26
【HazardClass】
3
【Safety】

Hazard Codes:?HarmfulXn,?ToxicT,?FlammableF
Risk Statements: 22-36-63-43-36/37/38-23/24/25-45-39/23/24/25-11?
R22:Harmful if swallowed.?
R36:Irritating to eyes.?
R63:Possible risk of harm to the unborn child.?
R36/37/38:Irritating to eyes, respiratory system and skin.?
R23/24/25:Toxic by inhalation, in contact with skin and if swallowed.?
R45:May cause cancer.?
R39:Danger of very serious irreversible effects.?
R23/24/25:Toxic by inhalation, in contact with skin and if swallowed.?
R11:Highly flammable.
Safety Statements: 26-36/37-24/25-23-53-45-16-7?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36/37:Wear suitable protective clothing and gloves.?
S24/25:Avoid contact with skin and eyes.?
S23:Do not breathe vapour.?
S53:Avoid exposure - obtain special instructions before use.?
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)?
S16:Keep away from sources of ignition.?
S7:Keep container tightly closed.
RIDADR: UN 1593 6.1/PG 3
WGK Germany: 1
RTECS: AM5250000
F: 8
HS Code: 29143900
Hazardous Substances Data: 98-86-2(Hazardous Substances Data)

【PackingGroup 】
I; II; III
【Skin, Eye, and Respiratory Irritations】
Liquid or solid: Irritating to skin or eyes. Harmful if swallowed.
【Cleanup Methods】
Absorb on paper. Evaporate on a glass or iron dish in hood. Burn the paper.
【Transport】
200kgs
【Fire Fighting Procedures】
Extinguish with water, foam, dry chemical, carbon dioxide.
【Fire Potential】
... /It/ does not form flammable mixtures with air at room temperature.
Slight, when exposed to heat or flame; can react with oxidizing materials.
Combustible.
【Formulations/Preparations】
Trade Name: Hypnone
Grades: technical, refined, perfumery.
99.0% minimum purity liquid grade. /Commercially available from ARCO/
【Exposure Standards and Regulations】
Synthetic flavoring substances and adjuvants may be safely used in food in accordance with the following conditions. a) They are used in the minimum quantity required to produce their intended effect, and otherwise in accordance with all the principles of good manufacturing practice. b) They consist of one or more of the following, used alone or in combination with flavoring substances and adjuvants generally recognized as safe in food, prior-sanctioned for such use, or regulated by an appropriate section in this part. Acetophenone is included on this list.
【Other Preventative Measures】
SRP: Contaminated protective clothing should be segregated in such a manner so that there is no direct personal contact by personnel who handle, dispose, or clean the clothing. Quality assurance to ascertain the completeness of the cleaning procedures should be implemented before the decontaminated protective clothing is returned for reuse by the workers. Contaminated clothing should not be taken home at end of shift, but should remain at employee's place of work for cleaning.
Protect eyes & skin from direct contact.
Adequate ventilation... should be provided in those operations where acetophenone is heated to elevated temperatures.
SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.
【Protective Equipment and Clothing】
Liquid or solid: Irritating to skin or eyes. Harmful if swallowed.
【Specification】

?Acetophenone (CAS NO.98-86-2) is also named as 1-Phenyl-1-ethanone ; 1-Phenylethanone ; AI3-00575 ; Acetofenon ; Acetofenon [Czech] ; Acetophenon ; Acetylbenzene ; Acetylbenzol ; Benzene, acetyl- ; Benzoyl methide ; Benzoylmethide ; CCRIS 1341 ; Ethanone, 1-phenyl- ; FEMA No. 2009 ; FEMA Number 2009 ; HSDB 969 ; Hypnone ; Ketone, methyl phenyl ; Methyl phenyl ketone ; NSC 7635 ; Phenyl methyl ketone ; RCRA waste number U004 ; UNII-RK493WHV10 ; USAF EK-496 .?Acetophenone (CAS NO.98-86-2) is yellow liquid with a sweet pungent taste. It is slightly soluble in water. Vapor heavier than air. A mild irritant to skin and eyes. Vapors can be narcotic in high concentrations. Acetophenone reacts with many acids and bases liberating heat and flammable gases (e.g., H2). Reacts with many oxidizing agents. Reacts with reducing agents such as hydrides, alkali metals, and nitrides to produce flammable gas (H2) and heat. The amount of heat in these reactions may be sufficient to start a fire in the unreacted portion. It ia incompatible with isocyanates, aldehydes, cyanides, peroxides, and anhydrides. No toxicity expected from inhalation or ingestion except slight narcotic effect. Liquid can cause eye and skin irritation on contact.

【Octanol/Water Partition Coefficient】
log Kow= 1.58
【Disposal Methods】
Generators of waste (equal to or greater than 100 kg/mo) containing this contaminant, EPA hazardous waste number U004, must conform with USEPA regulations in storage, transportation, treatment and disposal of waste.
A good candidate for liquid injection incineration at a temperature range of 650 to 1,600 deg C and a residence time of 0.1 to 2 seconds. A good candidate for rotary kiln incineration at a temperature range of 820 to 1,600 deg C and residence times of seconds for liquids and gases, and hours for solids. A good candidate for fluidized bed incineration at a temperature range of 450 to 980 deg C and residence times of seconds for liquids and gases, and longer for solids.
The following wastewater treatment technologies have been investigated for acetophenone: concentration process: activated carbon.
The following wastewater treatment technologies have been investigated for acetophone: concentration process: resin adsorption.

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

By product from the oxidation of cumene; oxidation of ethylbenzene.
Made from benzene and acetylchloride in presence of aluminum chloride; catalytically from acetic and benzoic acids. Preparation from benzene and acetic anhydride ... .
... Obtained as a by-product in the Hock phenol synthesis and is purified from the high-boiling residue by distillation.
U.S. Imports

(1983) 3.33X10+8 g /Tech grade/
(1983) 8.87X10+7 g /Fragrance grade/
Consumption Patterns

LESS THAN 4.5X10+6 G AS A FRAGRANCE INGREDIENT (1973)
【Usage】

In perfumery to impart an orange-blossom-like odor, catalyst for polymerization of olefins, in organic synthesis, esp as photosensitizer.

Biomedical Effects and Toxicity

【Therapeutic Uses】
Hypnotic
【Biomedical Effects and Toxicity】
When the tails of mice were immersed in acetophenone for 4 hr all the animals died, indicating that acetophenone is readily absorbed percutaneously.

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
TERRESTRIAL FATE: Based on a classification scheme(1), a Koc value of 10 measured in an agricultural soil obtained from Northeastern China(2), indicates that acetophenone is expected to have very high mobility in soil(SRC). Volatilization of acetophenone from moist soil surfaces is expected to be an important fate process(SRC) given a Henry's Law constant of 1.04X10-5 atm-cu m/mole(3). Acetophenone is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.397 mm Hg(4). Numerous screening studies have indicated that acetophenone is readily biodegradable(5-7).
AQUATIC FATE: Based on a classification scheme(1), a measured Koc value of 10(2), indicates that acetophenone is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon a Henry's Law constant of 1.04X10-5 atm-cu m/mole(4). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 61 hours and 32 days, respectively(SRC). According to a classification scheme(5), an estimated BCF of 0.5(SRC), from a log Kow of 1.58(7) and a regression-derived equation(7), suggests the potential for bioconcentration in aquatic organisms is low(SRC). Biodegradation in water surfaces is expected to be an important fate process based on half-lives of 32, 8, and 4.5 days in groundwater, river water and lake water, respectively(8,9).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), acetophenone, which has a vapor pressure of 0.397 mm Hg at 25 deg C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase acetophenone is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 6 days(SRC), calculated from its rate constant of 2.74X10-12 cu cm/molecule-sec at 25 deg C(3). While acetophenone absorbs light greater than 290 nm(4), it is not expected to undergo significant direct photolysis in the environment(5).

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