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Isovaleric acid(CAS No. 503-74-2)

Isovaleric acid C5H10O2 (cas 503-74-2) Molecular Structure

503-74-2 Structure

Identification and Related Records

【Name】
Isovaleric acid
【CAS Registry number】
503-74-2
【Synonyms】
3-Methylbutyric acid
iso-Valeric acid 98+ % (acidimetric)
3-Methylbutanoic acid
Isopentanoic acid-3-Methylbutyric acid
Natural 3-methylbutyric acid
Natural Isovaleric Acid
3-METHYLBUTYRIC ACID
NATURAL 3-Methylbutyric acid
【EINECS(EC#)】
207-975-3
【Molecular Formula】
C5H10O2 (Products with the same molecular formula)
【Molecular Weight】
102.13
【Inchi】
InChI=1/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
【InChIKey】
GWYFCOCPABKNJV-UHFFFAOYSA-N
【Canonical SMILES】
CC(C)CC(=O)O
【MOL File】
503-74-2.mol

Chemical and Physical Properties

【Appearance】
colorless to yellowish transparent liquid.
【Density】
0.926
【Melting Point】
-35℃
【Boiling Point】
176℃
【Refractive Index】
1.399-1.407
【Flash Point】
70℃
【Water】
25 g/L (20℃)
【Solubilities】
25 g/L (20 oC) in water
【Color/Form】
Colorless liquid
【Spectral properties】
IR: 1835 (Sadtler Research Laboratories Prism Collection)
NMR: 16007 (Sadtler Research Laboratories Spectral Collection)
MASS: 276 (Atlas of Mass Spectral Data, John Wiley & Sons, New York)
Index of refraction = 1.4033 at 20 deg C/D
【Computed Properties】
Molecular Weight:102.1317 [g/mol]
Molecular Formula:C5H10O2
XLogP3:1.2
H-Bond Donor:1
H-Bond Acceptor:2
Rotatable Bond Count:2
Exact Mass:102.06808
MonoIsotopic Mass:102.06808
Topological Polar Surface Area:37.3
Heavy Atom Count:7
Formal Charge:0
Complexity:66.5
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:2
Feature 3D Anion Count:1
Feature 3D Hydrophobe Count:1
Effective Rotor Count:2
Conformer Sampling RMSD:0.4
CID Conformer Count:3

Safety and Handling

【Hazard Codes】
C:Corrosive;T:Toxic;
【Risk Statements】
R22;R24;R34
【Safety Statements 】
S26;S28;S36/37/39;S38;S45
【HazardClass】
6.1
【PackingGroup 】
III
【Cleanup Methods】
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.
【Transport】
UN 3265 8
【DOT Emergency Guidelines】
/GUIDE 154: SUBSTANCES - TOXIC AND/OR CORROSIVE (NON-COMBUSTIBLE)/ Health: TOXIC; inhalation, ingestion, or skin contact with material may cause severe injury or death. Contact with molten substance may cause severe burns to skin and eyes. Avoid any skin contact. Effects of contact or inhalation may be delayed. Fire may produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause pollution. /Corrosive liquid, NOS/
/GUIDE 154: SUBSTANCES - TOXIC AND/OR CORROSIVE (NON-COMBUSTIBLE)/ Fire or Explosion: Non-combustible, substance itself does not burn but may decompose upon heating to produce corrosive and/or toxic fumes. Some are oxidizers and may ignite combustibles (wood, paper, oil, clothing, etc.). Contact with metals may evolve flammable hydrogen gas. Containers may explode when heated. /Corrosive liquid, NOS/
/GUIDE 154: SUBSTANCES - TOXIC AND/OR CORROSIVE (NON-COMBUSTIBLE)/ Public Safety: CALL Emergency Response Telephone Number ... . As an immediate precautionary measure, isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids. Keep unauthorized personnel away. Stay upwind. Keep out of low areas. Ventilate enclosed areas. /Corrosive liquid, NOS/
/GUIDE 154: SUBSTANCES - TOXIC AND/OR CORROSIVE (NON-COMBUSTIBLE)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Wear chemical protective clothing that is specifically recommended by the manufacturer. It may provide little or no thermal protection. Structural firefighters' protective clothing provides limited protection in fire situations ONLY; it is not effective in spill situations where direct contact with the substance is possible. /Corrosive liquid, NOS/
/GUIDE 154: SUBSTANCES - TOXIC AND/OR CORROSIVE (NON-COMBUSTIBLE)/ Evacuation: ... 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. /Corrosive liquid, NOS/
/GUIDE 154: SUBSTANCES - TOXIC AND/OR CORROSIVE (NON-COMBUSTIBLE)/ Fire: Small fires: Dry chemical, CO2 or water spray. Large fires: Dry chemical, CO2, alcohol-resistant foam or water spray. Move containers from fire area if you can do it without risk. Dike fire control water for later disposal; do not scatter the material. Fire involving tanks or car/trailer loads: Fight fire from maximum distance or use unmanned hose holders or monitor nozzles. Do not get water inside containers. 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. /Corrosive liquid, NOS/
/GUIDE 154: SUBSTANCES - TOXIC AND/OR CORROSIVE (NON-COMBUSTIBLE)/ Spill or Leak: ELIMINATE all ignition sources (no smoking, flares, sparks or flames in immediate area). Do not touch damaged containers or spilled material unless wearing appropriate protective clothing. Stop leak if you can do it without risk. Prevent entry into waterways, sewers, basements or confined areas. Absorb or cover with dry earth, sand or other non-combustible material and transfer to containers. DO NOT GET WATER INSIDE CONTAINERS. /Corrosive liquid, NOS/
/GUIDE 154: SUBSTANCES - TOXIC AND/OR CORROSIVE (NON-COMBUSTIBLE)/ First Aid: Move victim to fresh air. Call 911 or emergency medical service. Give artificial respiration if victim is not breathing. Do not use mouth-to-mouth method if victim ingested or inhaled the substance; give artificial respiration with the aid of a pocket mask equipped with a one-way valve or other proper respiratory medical device. 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. For minor skin contact, avoid spreading material on unaffected skin. Keep victim warm and quiet. 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. /Corrosive liquid, NOS/
【Exposure Standards and Regulations】
Isovaleric acid is a food additive permitted for direct addition to food for human consumption as a synthetic flavoring substance and adjuvant in accordance with the following conditions: 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.
【Octanol/Water Partition Coefficient】
Log Kow = 1.16
【Disposal Methods】
SRP: 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.

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

CALDWELL, US PATENT 2,484,486 (1949 TO KODAK); GUSTAK, SAJKO, ARKIV KEMI 24, 11 (1952); CA 49, 163E (1955); L'VOV ET AL, ZH PRIKL KIM 35, 700 (1962).
With other valeric acids, by distillation from valerian, by oxidation of isoamyl alcohol.
Oxidation of isovaleradehyde.

Biomedical Effects and Toxicity

【Biomedical Effects and Toxicity】
It is readily absorbed from the gastrointestinal tract in man.

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
TERRESTRIAL FATE: Based on a recommended classification scheme(1), an estimated Koc value of 100(SRC), determined from a measured log Kow of 1.16(2) and a recommended regression-derived equation(3), indicates that isovaleric acid is expected to have high mobility in soil(SRC). Volatilization of isovaleric acid may be important from moist soil surfaces(SRC) given a measured Henry's Law constant of 8.33X10-7 atm-cu m/mole(4). Isovaleric acid's pKa of 4.78 suggests this process may be attenuated under environmental pHs(6,SRC). Isovaleric acid is not expected to volatilize from dry soil surfaces based it's vapor pressure of 0.44 mm Hg(5). Isovaleric acid was degraded in anaerobic and aerobic biodegradation studies(7,8). A biodegradation study based on oxygen depletion measurements, using a sewage seed and a chemical concentration of 2.0 mg of carbon/l, indicate that isovaleric acid is readily biodegraded(7). An initial isovaleric acid concentration of 30 mg carbon/l was anaerobically biodegraded 91% after 21 days incubation in synthetic sewage(8).
AQUATIC FATE: Based on a recommended classification scheme(1), an estimated Koc value of 100(SRC), determined from a measured log Kow of 1.16(2) and a recommended regression-derived equation(3), indicates that isovaleric acid is not expected to adsorb to suspended solids and sediment in water(SRC). Isovaleric acid may volatilize from water surfaces(3,SRC) based on a measured Henry's Law constant of 8.33X10-7 atm-cu m/mole(4). Estimated volatilization half-lives for a model river and model lake are 45 and 330 days, respectively(3,SRC). However, a pKa of 4.78 for isovaleric acid(6) indicates that isovaleric acid will not significantly volatilize from water as it will exist predominately in the ionic form under environmental pHs(SRC). According to a classification scheme(5), an estimated BCF value of 4.5(3,SRC), from a measured log Kow(2), suggests that bioconcentration in aquatic organisms is low(SRC). Isovaleric acid was degraded in anaerobic and aerobic biodegradation studies(7,8). A biodegradation study based on oxygen depletion measurements, using a sewage seed and a chemical concentration of 2.0 mg of carbon/l, indicate that isovaleric acid is readily biodegraded(7). An initial isovaleric acid concentration of 30 mg carbon/l was anaerobically biodegraded 91% after 21 days incubation in synthetic sewage(8).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), isovaleric acid, which has a measured vapor pressure of 0.44 mm Hg at 25 deg C(2,SRC), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase isovaleric acid 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 3.9 days(3,SRC).

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