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4-methylpentan-2-ol(CAS No. 72847-31-5)

4-methylpentan-2-ol C6H14O (cas 72847-31-5) Molecular Structure

72847-31-5 Structure

Identification and Related Records

【Name】
4-methylpentan-2-ol
【CAS Registry number】
72847-31-5
【Synonyms】
4-METHYL-2-PENTANOL
Isobutylmethylcarbinol
2-Pentanol, 4-methyl-
4-Methylpentan-2-ol
2-Methyl-4-pentanol
Methyl amyl alcohol
4-Methylpentanol-2
Isobutylmethylmethanol
Methylisobutylcarbinol
MAOH
MIBC
1,3-Dimethylbutanol
Methyl isobutyl carbinol
Metilamil alcohol
108-11-2
3-MIC
Alcool methyl amylique
4-Metilpentan-2-olo
Methylisobutyl carbinol
dl-Methylisobutylcarbinol
4-Pentanol, 2-methyl-
4-Methyl-2-amyl alcohol
4-Methyl-2-pentyl alcohol
Metilamil alcohol [Italian]
(+-)-4-Methyl-2-pentanol
CCRIS 2304
Methyl-isobutylkarbinol [Czech]
4-Metilpentan-2-olo [Italian]
Alcool methyl amylique [French]
HSDB 1154
Alcohol methyl amylique [French]
NSC 9384
EINECS 203-551-7
UN2053
BRN 1098268
72847-31-5
(S)-(+)-4-Methylpentan-2-ol
MIC [Alcohol]
Methyl-isobutylkarbinol
Alcohol methyl amylique
2-Methanol-4-pentanol
4-methyl-pentan-2-ol
Isobutyl methyl carbinol
AC1L1PU0
AC1Q1P4F
M.I.B.C
109916_ALDRICH
CHEMBL448896
Jsp000705
NSC9384
MolPort-001-793-693
NSC-9384
SBB061337
AKOS000121379
AG-D-24251
AG-G-87277
WLN: QY1 & 1Y1 & 1
NCGC00247899-01
NCGC00247899-02
LS-101901
M0386
89676-EP2305033A1
89676-EP2380568A1
4-01-00-01717 (Beilstein Handbook Reference)
I14-10597
Methyl isobutyl carbinol [UN2053] [Flammable liquid]
Methyl isobutyl carbinol [UN2053] [Flammable liquid]
20281-88-3
40747-85-1
【Molecular Formula】
C6H14O (Products with the same molecular formula)
【Molecular Weight】
0
【Inchi】
InChI=1S/C6H14O/c1-5(2)4-6(3)7/h5-7H,4H2,1-3H3
【Canonical SMILES】
CC(C)CC(C)O
【MOL File】
72847-31-5.mol

Chemical and Physical Properties

【Melting Point】
-90 DEG C
【Boiling Point】
133 DEG C @ 760 MM HG
【Solubilities】
SOL IN ALC & ETHER.
MISCIBLE WITH MOST COMMON ORG SOLVENTS.
Water solubility of 1.64X10+4 mg/kg (experimental).
【Color/Form】
COLORLESS LIQ
Colorless liquid.
【Spectral properties】
INDEX OF REFRACTION: 1.4100 @ 20 DEG C/D
IR: 10933 (Sadtler Research Laboratories IR Grating Collection)
NMR: 4279 (Sadtler Research Laboratories Spectral Collection)
MASS: 280 (Atlas of Mass Spectral Data, John Wiley & Sons, New York)
【Computed Properties】
Molecular Weight:102.17476 [g/mol]
Molecular Formula:C6H14O
XLogP3-AA:1.7
H-Bond Donor:1
H-Bond Acceptor:1
Rotatable Bond Count:2
Exact Mass:102.104465
MonoIsotopic Mass:102.104465
Topological Polar Surface Area:20.2
Heavy Atom Count:7
Formal Charge:0
Complexity:41.4
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Donor Count:1
Feature 3D Hydrophobe Count:1
Effective Rotor Count:2
Conformer Sampling RMSD:0.4
CID Conformer Count:2

Safety and Handling

【Skin, Eye, and Respiratory Irritations】
Contact may irritate or burn skin and eyes.
... EYE IRRITATION WAS PRODUCED @ 50 PPM.
【Fire Fighting Procedures】
ALCOHOL FOAM.
【Fire Potential】
MODERATE FIRE RISK.
【Formulations/Preparations】
GRADE: TECHNICAL
【DOT Emergency Guidelines】
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ 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 confined areas (sewers, basements, tanks). Vapor explosion hazard indoors, outdoors or in sewers. Those substances designated with "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 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Health: May cause toxic effects if inhaled or absorbed through skin. Inhalation or contact with material may irritate or burn skin and eyes. Fire will produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control or dilution water may cause pollution.
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ 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 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Structural firefighters' protective clothing will only provide limited protection.
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ 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 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ 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. Do not use dry chemical extinguishers to control fires involving nitromethane or nitroethane. Large fires: Water spray, fog or alcohol-resistant foam. 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 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ 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 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ 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. Keep victim warm and quiet. In case of burns, immediately cool affected skin for as long as possible with cold water. Do not remove clothing if adhering to skin. Effects of exposure (inhalation, ingestion or skin contact) to substance may be delayed. Ensure that medical personnel are aware of the material(s) involved and take precautions to protect themselves.
【Reactivities and Incompatibilities】
Strong oxidizers.
【Other Preventative Measures】
The worker should immediately wash the skin when it becomes contaminated.
Work clothing that becomes wet or significantly contaminated should be removed and replaced.
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】
Wear appropriate personal protective clothing to prevent skin contact.
Wear appropriate eye protection to prevent eye contact.
Recommendations for respirator selection. Max concn for use: 250 ppm. Respirator Class(es): Any supplied-air respirator. May require eye protection.
Recommendations for respirator selection. Max concn for use: 400 ppm. Respirator Class(es): Any supplied-air respirator operated in a continuous flow mode. May require eye protection. Any self-contained breathing apparatus with a full facepiece. Any supplied-air respirator with a full facepiece.
Recommendations for respirator selection. Condition: Emergency or planned entry into unknown concn or IDLH conditions: Respirator Class(es): Any self-contained breathing apparatus that has a full facepiece and is operated in a pressure-demand or other positive-pressure mode. 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 breathing apparatus operated in pressure-demand or other positive-pressure mode.
Recommendations for respirator selection. Condition: Escape from suddenly occurring respiratory hazards: Respirator Class(es): 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.
【Octanol/Water Partition Coefficient】
log Kow= 1.43

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

... PREPARED COMMERCIALLY BY REDN OF MESITYL OXIDE IN ACETIC ACID SOLN WITH PLATINUM, OR OVER REDUCED COPPER ON ASBESTOS @ 120 DEG C.
U.S. Production

(1972) 1.81X10+10 GRAMS
(1973) 1.59X10+10 GRAMS (EST)
【Sampling Procedures】
FURFURYL ALCOHOL HAS BEEN COLLECTED FROM AIR BY PASSING IT THROUGH GLACIAL ACETIC ACID.
NIOSH Method 1402. Analyte: 4-methyl-2-pentanol. Matrix: Air. Sampler: Solid sorbent tube (coconut shell charcoal, 100/50 mg). Flow Rate: 0.01 to 0.2 l/min. Sample Size: 1 to 10 liters. Shipment: Routine. Sample Stability: Store in freezer, analyze as soon as possible.

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
TERRESTRIAL FATE: If 4-methyl-2-pentanol is released to soil, it will be expected to exhibit high to very high mobility in soil(1,SRC) based upon estimated Koc of 143 and 21 estimated from log Kow(2) and water solubility(3), respectively, using a recommended regression equations(4,SRC). It may, therefore, leach through soil(SRC). It will not hydrolyze in moist soil(4), but it may be subject to volatilization from near surface soil based upon estimated rates for its volatilization from water(4-6). It may be subject to biodegradation in soil based upon the rapid biodegradation observed in laboratory aqueous screening tests using sewage and activated sludge inoculum(7,8).
AQUATIC FATE: If 4-methyl-2-pentanol is released to water, it will not be expected to adsorb to sediment and suspended particulate matter or to bioconcentrate in aquatic organisms based upon estimated Koc and BCF, respectively, estimated(2,SRC) from the measured log Kow (1) and water solubility(3). It will not be expected to hydrolyze(2) or directly photolyze(4,SRC). It may be subject to biodegradation in natural waters based upon the rapid biodegradation observed in laboratory aqueous screening tests using sewage and activated sludge inoculum(5,6). It will be subject to volatilization from surface waters based upon half-lives of 23 hr for volatilization from a model river one meter deep flowing 1 m/sec with a wind velocity of 3 m/sec(2,SRC) and 10.6 days for volatilization from a model pond(7,SRC), respectively, estimated using a measured Henry's Law constant(8).
ATMOSPHERIC FATE: If 4-methyl-2-pentanol is released to the atmosphere, it can be expected to exist mainly in the vapor-phase in the ambient atmosphere(1,SRC) based upon an experimental vapor pressure of 5.3 mm Hg at 25 deg C(2,SRC). The measured rate constant for vapor-phase reaction with photochemically produced hydroxyl radicals of 7.1X10-12 cu cm/molecule-sec at 25 deg C(3) corresponds to an atmospheric half-life of 2.3 days at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(SRC). 4-Methyl-2-pentanol has been rated a moderately reactive (Class III) compound(4) with respect to ozone formation as observed in smog chamber tests(5). 4-Methyl-2-pentanol will not be expected to directly photolyze in the atmosphere(6,SRC).

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