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2-Heptanone ( CASNO:110-43-0 )

Identification and Related Records
Name:
2-Heptanone
CAS Registry number:
110-43-0
Synonyms:
Methyl amyl ketone
n-Amyl methyl ketone
Methyl n-pentyl ketone
N-BUTYL ETHYL KETONE
1-Methylhexanal
2-Heptanal
2-Heptanon
2-Ketoheptane
2-Oxoheptane
Amyl-methyl-cetone
amyl-methyl-cetone(french)
EINECS(EC#):
203-767-1
Molecular Formula:
C7H14O
Molecular Weight:
114.19
Inchi:
InChI=1/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3
InChIKey:
CATSNJVOTSVZJV-UHFFFAOYSA-N
Canonical SMILES:
CCCCCC(=O)C
Chemical and Physical Properties
Appearance:
colorless liquid
Density:
0.815
Melting Point:
-35℃
Boiling Point:
149-150℃
Vapour:
4.73mmHg at 25°C
Refractive Index:
1.4075-1.4095
Flash Point:
47℃
Water:
4.3 g/L (20℃)
Solubilities:
4.3 g/L (20 oC)
Color/Form:
Colorless to white liquid
Stability:
Stable. Flammable. Incompatible with strong oxidizing agents, strong reducing agents, strong bases.
HS Code:
29141990
Storage temp:
Flammables area
Spectral properties:
Index of refraction: 1.41156 at 15 deg C/D, 1.40729 at 25 deg C/D
INDEX OF REFRACTION: 1.4088 AT 20 DEG C/D; MAX ABSORPTION (METHYL ALCOHOL): 274 NM (LOG E= 1.34); SADTLER REF NUMBER: 340 (IR, PRISM)
IR: 10966 (Sadtler Research Laboratories IR Grating Collection)
UV: 1-167 (Organic Electronic Spectral Data, Phillips et al, John Wiley & Sons, New York)
1H NMR: 41 (Sadtler Research Laboratories Spectral Collection)
MASS: 61743 (NIST/EPA/MSDC Mass Spectral database, 1990 version; 407 (Atlas of Mass Spectral Data, John Wiley & Sons, New York)
Raman: 388 (Sadtler Research Laboratories Spectral Collection)
13C NMR: JJ 270
Computed Properties:
Molecular Weight:114.18546 [g/mol]
Molecular Formula:C7H14O
XLogP3:2
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:4
Tautomer Count:3
Exact Mass:114.104465
MonoIsotopic Mass:114.104465
Topological Polar Surface Area:17.1
Heavy Atom Count:8
Formal Charge:0
Complexity:66.8
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 Hydrophobe Count:2
Effective Rotor Count:4
Conformer Sampling RMSD:0.6
CID Conformer Count:41
Safety and Handling
Hazard Codes:
Xn:Harmful
Risk Statements:
R10;R20/22
Safety Statements:
S24/25
HazardClass:
3
Safety:
Hazard Codes:?HarmfulXn
Risk Statements: 22-38-40-48-20/22-10?
R22:Harmful if swallowed.?
R38:Irritating to skin.?
R40:Limited evidence of a carcinogenic effect.?
R48:Danger of serious damage to health by prolonged exposure.?
R20/22:Harmful by inhalation and if swallowed.?
R10:Flammable.
Safety Statements: 36-24/25?
S36:Wear suitable protective clothing.?
S24/25:Avoid contact with skin and eyes.
RIDADR: UN 2810 6.1/PG 3
WGK Germany: 2
RTECS: MJ5250000
HazardClass: 3
PackingGroup: III
HS Code: 29141990
Moderately toxic by ingestion. Mildly toxic by inhalation and skin contact. A skin irritant. A flammable liquid when exposed to heat or flame; can react with oxidizing materials. To fight fire, use foam, CO2, dry chemical. When heated to decomposition it emits acrid smoke and fumes. See also KETONES.
PackingGroup:
III
Skin, Eye, and Respiratory Irritations:
Vapor: Irritating to eyes, nose and throat. Liquid: Irritating to skin and eyes.
Transport:
UN 2810
Fire Fighting Procedures:
To fight fire, use foam, carbon dioxide, dry chemical.
Fire Potential:
A flammable liquid when exposed to heat or flame ...
Formulations/Preparations:
GRADE: Technical
DOT Emergency Guidelines:
/GUIDE 127: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE)/ Fire or Explosion: HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along ground and collect in low or confined areas (sewers, basements, tanks). Vapor explosion hazard indoors, outdoors or in sewers. Those substances designated with a "P" may polymerize explosively when heated or involved in a fire. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids are lighter than water.
/GUIDE 127: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE)/ Health: Inhalation or contact with material may irritate or burn skin and eyes. Fire may produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control may cause pollution.
/GUIDE 127: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE)/ Public Safety: CALL Emergency Response Telephone Number ... . As an immediate precautionary measure, isolate spill or leak area for at least 50 meters (150 feet) in all directions. Keep unauthorized personnel away. Stay upwind. Keep out of low areas. Ventilate closed spaces before entering.
/GUIDE 127: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Structural firefighters' protective clothing will only provide limited protection.
/GUIDE 127: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE)/ Evacuation: Large spill: Consider initial downwind evacuation for at least 300 meters (1000 feet). Fire: If tank, rail car or tank truck is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions.
/GUIDE 127: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE)/ Fire: CAUTION: All these products have a very low flash point: Use of water spray when fighting fire may be inefficient. Small fires: Dry chemical, CO2, water spray or alcohol-resistant foam. Large fires: Water spray, fog or alcohol-resistant foam. Use water spray or fog; do not use straight streams. Move containers from fire area if you can do it without risk. Fire involving tanks or car/trailer loads: Fight fire from maximum distance or use unmanned hose holders or monitor nozzles. Cool containers with flooding quantities of water until well after fire is out. Withdraw immediately in case of rising sound from venting safety devices or discoloration of tank. ALWAYS stay away from tanks engulfed in fire. For massive fire, use unmanned hose holders or monitor nozzles; if this is impossible, withdraw from area and let fire burn.
/GUIDE 127: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE)/ Spill or Leak: ELIMINATE all ignition sources (no smoking, flares, sparks or flames in immediate area). All equipment used when handling the product must be grounded. Do not touch or walk through spilled material. Stop leak if you can do it without risk. Prevent entry into waterways, sewers, basements or confined areas. A vapor suppressing foam may be used to reduce vapors. Absorb or cover with dry earth, sand or other non-combustible material and transfer to containers. Use clean non-sparking tools to collect absorbed material. Large spills: Dike far ahead of liquid spill for later disposal. Water spray may reduce vapor; but may not prevent ignition in closed spaces.
/GUIDE 127: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE)/ First Aid: Move victim to fresh air. Call 911 or emergency medical service. Give artificial respiration if victim is not breathing. Administer oxygen if breathing is difficult. Remove and isolate contaminated clothing and shoes. In case of contact with substance, immediately flush skin or eyes with running water for at least 20 minutes. Wash skin with soap and water. In case of burns, immediately cool affected skin for as long as possible with cold water. Do not remove clothing if adherencing to skin. Keep victim warm and quiet. Ensure that medical personnel are aware of the material(s) involved and take precautions to protect themselves.
Exposure Standards and Regulations:
2-Heptanone is a food additive permitted for direct addition to food for human consumption, as long as 1) the quantity added to food does not exceed the amount reasonably required to accomplish its intended physical, nutritive, or other technical effect in food, and 2) when intended for use in or on food it is of appropriate food grade and is prepared and handled as a food ingredient. Synthetic flavoring substances and adjuvants /incl 2-Heptanone/ may be safely used in foods.
Reactivities and Incompatibilities:
Strong acids, alkalis, and oxidizers (Note: Will attack some forms of plastic).
Other Preventative Measures:
The basic ventilation methods are local exhaust ventilation and dilution or general ventilation.
SRP: Local exhaust ventilation should be applied wherever there is an incidence of point source emissions or dispersion of regulated contaminants in the work area. Ventilation control of the contaminant as close to its point of generation is both the most economical and safest method to minimize personnel exposure to airborne contaminants.
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.
The worker should immediately wash the skin when it becomes contaminated.
Work clothing that becomes wet or significantly contaminated should be removed and replaced.
Protective Equipment and Clothing:
Wear appropriate personal protective clothing to prevent skin contact.
Wear appropriate eye protection to prevent eye contact.
Respirator Recommendations : Up to 800 ppm: (Assigned Protection Factor = 10) Any chemical cartridge respirator with organic vapor cartridge(s). Substance reported to cause eye irritation or damage; may require eye protection./(Assigned Protection Factor = 25) Any powered, air-purifying respirator with organic vapor cartridge(s). Substance reported to cause eye irritation or damage; may require eye protection./(Assigned Protection Factor = 50) Any air-purifying, full-facepiece respirator (gas mask) with a chin-style, front- or back-mounted organic vapor canister./(Assigned Protection Factor = 10) Any supplied-air respirator. Substance reported to cause eye irritation or damage; may require eye protection./(Assigned Protection Factor = 50) Any self-contained breathing apparatus with a full facepiece.
Respirator Recommendations : Emergency or planned entry into unknown concentrations or IDLH conditions: (Assigned Protection Factor = 10,000) Any self-contained breathing apparatus that has a full facepiece and is operated in a pressure-demand or other positive-pressure mode./(Assigned Protection Factor = 10,000) Any supplied-air respirator that has a full facepiece and is operated in a pressure-demand or other positive-pressure mode in combination with an auxiliary self-contained positive-pressure breathing apparatus.
Respirator Recommendations : Escape: (Assigned Protection Factor = 50) Any air-purifying, full-facepiece respirator (gas mask) with a chin-style, front- or back-mounted organic vapor canister/Any appropriate escape-type, self-contained breathing apparatus.
Specification:
? 2-Heptanone ,?its cas register number is 110-43-0. It also can be called?Amyl methyl ketone ; Butylacetone ; Ketone C-7 ;
?Ketone, methyl pentyl ; Methyl amyl ketone ; Methyl n-amyl ketone ; Methyl-amyl-cetone ; Methyl-n-amylketone?; Pentyl methyl ketone ; n-Amyl methyl ketone ; n-Pentyl methyl ketone . 2-Heptanone (CAS NO.110-43-0) is a?colorless, water-white liquid with a banana-like, fruity odor.
Octanol/Water Partition Coefficient:
log Kow = 1.98
Report:
Reported in EPA TSCA Inventory.
Disposal Methods:
SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.
Use and Manufacturing
Use and Manufacturing:
Methods of Manufacturing

Produced industrially by reductive condensation of acetone with butyraldehyde in one or two steps.
Prepd by the ketone decomposition of ethyl butylacetoacetate; by hydration of 1-heptyne and 2-heptyne
U.S. Production

This chemical is listed as a High Production Volume (HPV) (65FR81686). Chemicals listed as HPV were produced in or imported into the U.S. in >1 million pounds in 1990 and/or 1994. The HPV list is based on the 1990 Inventory Update Rule. (IUR) (40 CFR part 710 subpart B; 51FR21438).
(1972) GREATER THAN 4.54X10+5 G
(1975) GREATER THAN 4.54X10+5 G
(1986) >10 million-50 million pounds
(1990) >10 million-50 million pounds
(1994) >10 million-50 million pounds
(1998) >10 million-50 million pounds
(2002) >10 million-50 million pounds
Usage:
Industrial solvent, solvent for synthetic resin finishes, fragrance ingredient in creams, lotions, perfumes, soaps & detergents, flavor ingredient in foods, inert reaction medium.
Biomedical Effects and Toxicity
Biomedical Effects and Toxicity:
Results of tissue distribution studies of (14)C methyl n-amyl ketone in rats comparing ip and inhalation routes of exposure were similar. Liver tissue had the highest level of radioactivity regardless of the route of admin; however, no liver pathology was observed. Urinary excretion accounted for 25% of the admin dose after 12 hr. [Lynch DW et al; Toxicol Appl Pharmacol 58 (3): 341-52 (1981)] PubMed Abstract
/It was/ reported that 41% of an orally administered dose of 0.95g/kg /methyl n-amyl ketone/ in rabbits was excreted as 2-heptyl glucuronide ...Inhibition of P450 2EL increases the amount of MnAK exhaled.
Environmental Fate and Exposure Potential
Environmental Fate/Exposure Summary:
TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 280(SRC), determined from a log Kow of 1.98(2) and a regression-derived equation(3), indicates that 2-heptanone is expected to have moderate mobility in soil(SRC). Volatilization of 2-heptanone from moist soil surfaces is expected to be an important fate process(SRC) given a Henry's Law constant of 1.69X10-4 atm-cu m/mole(4). 2-Heptanone is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 3.85 mm Hg(5). Screening studies indicate that 2-heptanone is likely to biodegrade in aquatic systems under aerobic conditions(6-9).
AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 280(SRC), determined from a log Kow of 1.98(2) and a regression-derived equation(3), indicates that 2-heptanone 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 1.69X10-4 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 4.8 hours and 6 days, respectively(SRC). According to a classification scheme(5), an estimated BCF of 7(SRC), from its log Kow(2) and a regression-derived equation(6), suggests the potential for bioconcentration in aquatic organisms is low(SRC). Screening studies indicate that 2-heptanone is likely to biodegrade in aquatic systems under aerobic conditions(7-10).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 2-heptanone, which has a vapor pressure of 3.85 mm Hg at 25 deg C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase 2-heptanone 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 1.4 days(SRC), calculated from its rate constant of 1.17X10-11 cu cm/molecule-sec at 25 deg C(3). Although 2-heptanone has the potential of being removed from the atmosphere by direct photochemical degradation(4), the rate of this process is not expected to be able to compete with atmospheric removal by the reaction with hydroxyl radicals(SRC).
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