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    isovaleric acid
    CAS No.: 503-74-2 Formula: C5H10O2 Molecular Weight: 102.13200
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    isovaleric acid

    CAS No.: 503-74-2 Formula: C5H10O2 Molecular Weight: 102.13200
    Suppliers: All (179) China Suppliers (114) Price Available (23) Contractor (18)

    Description

    3-Methylbutanoic acid, also known as β-methylbutyric acid or more commonly isovaleric acid, is an organic compound with the formula (CH3)2CHCH2CO2H. It is sometimes classified as a fatty acid. It is a colourless liquid that is sparingly soluble in water, but highly soluble in most common organic solvents. The compound occurs naturally, including in essential oils.
    Isovaleric acid has a strong pungent cheesy or sweaty smell, but its volatile esters have pleasing scents and are used widely in perfumery. It has been proposed that it is the anticonvulsant agent in valerian. It is a major component of the cause of unpleasant foot odor, as it is produced by skin bacteria metabolizing leucine.
    Isovaleric acid is seen as the primary cause of the flavors added to wine caused by Brettanomyces yeasts. Other compounds produced by Brettanomyces yeasts include 4-ethylphenol, 4-vinylphenol, and 4-ethylguaiacol. An excess of isovaleric acid in wine is generally seen as a defect, as it can smell sweaty, leathery, or like a barnyard, but in small amounts it can smell smokey, spicy, or medicinal. These phenomena may be prevented by killing any Brettanomyces yeasts, such as by sterile filtration, by the addition of relatively large quantities of sulfur dioxide and sometimes sorbic acid, by mixing in alcoholic spirit to give a fortified wine of sufficient strength to kill all yeast and bacteria, or by pasteurization. Isovaleric acid can also be found in beer, and, excepting some English–style ales, is usually considered a flaw. It can be produced by the oxidation of hop resins, or by Brettanomyces yeasts present.

    Numbering system

    EINECS number 207-975-3
    MDL number MFCD00002726

    Properties

    Appearance & Physical State colorless to yellowish transparent liquid.
    Density 0.926
    Boiling Point 176oC
    Melting Point -35oC
    Flash Point 70oC
    Refractive Index 1.399-1.407
    Water Solubility 25 g/L (20 oC)
    Vapor Pressure 0.38 mm Hg ( 20 °C)

    Safety Info

    RTECS NY1400000
    Hazard Class 6.1
    Safety Statements S26-S28-S36/37/39-S38-S45
    HS Code 2915600000
    WGK Germany 1
    Packing Group III
    RIDADR UN 3265 8
    Risk Statements R22; R24; R34
    Hazard Codes C; T
    SDS 1.0 Expand

    SDS 1.0

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    SAFETY DATA SHEETS

    According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

    Version: 1.0

    Creation Date: Aug 11, 2017

    Revision Date: Aug 11, 2017

    1.Identification

    1.1 GHS Product identifier

    Product name isovaleric acid

    1.2 Other means of identification

    Product number -
    Other names Butanoic acid, 3-methyl-

    1.3 Recommended use of the chemical and restrictions on use

    Identified uses For industry use only. Food additives -> Flavoring Agents
    Uses advised against no data available

    1.4 Supplier's details

    Company MOLBASE (Shanghai) Biotechnology Co., Ltd.
    Address Floor 4 & 5, Building 12, No. 1001 North Qinzhou Road,
    Xuhui District, Shanghai, China
    Telephone +86(21)64956998
    Fax +86(21)54365166

    1.5 Emergency phone number

    Emergency phone number +86-400-6021-666
    Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

    2.Hazard identification

    2.1 Classification of the substance or mixture

    Skin corrosion, Category 1B

    Serious eye damage, Category 1

    2.2 GHS label elements, including precautionary statements

    Pictogram(s)
    Signal word

    Danger

    Hazard statement(s)

    H314 Causes severe skin burns and eye damage

    Precautionary statement(s)
    Prevention

    P260 Do not breathe dust/fume/gas/mist/vapours/spray.

    P264 Wash ... thoroughly after handling.

    P280 Wear protective gloves/protective clothing/eye protection/face protection.

    Response

    P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.

    P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

    P363 Wash contaminated clothing before reuse.

    P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

    P310 Immediately call a POISON CENTER/doctor/…

    P321 Specific treatment (see ... on this label).

    P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

    Storage

    P405 Store locked up.

    Disposal

    P501 Dispose of contents/container to ...

    2.3 Other hazards which do not result in classification

    none

    3.Composition/information on ingredients

    3.1 Substances

    Chemical name Common names and synonyms CAS number EC number Concentration
    isovaleric acid isovaleric acid 503-74-2 none 100%

    4.First-aid measures

    4.1 Description of necessary first-aid measures

    General advice

    Consult a physician. Show this safety data sheet to the doctor in attendance.

    If inhaled

    If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.

    In case of skin contact

    Wash off with soap and plenty of water. Consult a physician.

    In case of eye contact

    Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.

    If swallowed

    Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.

    4.2 Most important symptoms/effects, acute and delayed

    Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]: 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. (ERG, 2016)

    4.3 Indication of immediate medical attention and special treatment needed, if necessary

    Absorption, Distribution and Excretion

    It is readily absorbed from the gastrointestinal tract in man.

    5.Fire-fighting measures

    5.1 Extinguishing media

    Suitable extinguishing media

    Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]: SMALL FIRE: Dry chemical, CO2 or water spray. LARGE FIRE: 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. (ERG, 2016)

    5.2 Specific hazards arising from the chemical

    Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]: Combustible material: may burn but does not ignite readily. When heated, vapors may form explosive mixtures with air: indoors, outdoors and sewers explosion hazards. Those substances designated with a (P) may polymerize explosively when heated or involved in a fire. Contact with metals may evolve flammable hydrogen gas. Containers may explode when heated. Runoff may pollute waterways. Substance may be transported in a molten form. (ERG, 2016)

    5.3 Special protective actions for fire-fighters

    Wear self-contained breathing apparatus for firefighting if necessary.

    6.Accidental release measures

    6.1 Personal precautions, protective equipment and emergency procedures

    Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust. For personal protection see section 8.

    6.2 Environmental precautions

    Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into the environment must be avoided.

    6.3 Methods and materials for containment and cleaning up

    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.

    7.Handling and storage

    7.1 Precautions for safe handling

    Avoid contact with skin and eyes. Avoid formation of dust and aerosols. Avoid exposure - obtain special instructions before use.Provide appropriate exhaust ventilation at places where dust is formed. For precautions see section 2.2.

    7.2 Conditions for safe storage, including any incompatibilities

    KEEP TIGHTLY CLOSED.

    8.Exposure controls/personal protection

    8.1 Control parameters

    Occupational Exposure limit values

    no data available

    Biological limit values

    no data available

    8.2 Appropriate engineering controls

    Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at the end of workday.

    8.3 Individual protection measures, such as personal protective equipment (PPE)

    Eye/face protection

    Safety glasses with side-shields conforming to EN166. Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).

    Skin protection

    Wear impervious clothing. The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace. Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique(without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands. The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and the standard EN 374 derived from it.

    Respiratory protection

    Wear dust mask when handling large quantities.

    Thermal hazards

    no data available

    9.Physical and chemical properties

    Physical state colorless to yellowish transparent liquid.
    Colour Colorless liquid
    Odour DISAGREEABLE, RANCID-CHEESE ODOR
    Melting point/ freezing point 188°C(lit.)
    Boiling point or initial boiling point and boiling range 175°C
    Flammability no data available
    Lower and upper explosion limit / flammability limit no data available
    Flash point 79°C(lit.)
    Auto-ignition temperature no data available
    Decomposition temperature no data available
    pH no data available
    Kinematic viscosity no data available
    Solubility In water:25 g/L (20 oC)
    Partition coefficient n-octanol/water (log value) no data available
    Vapour pressure 0.38 mm Hg ( 20 °C)
    Density and/or relative density 0.926
    Relative vapour density no data available
    Particle characteristics no data available

    10.Stability and reactivity

    10.1 Reactivity

    no data available

    10.2 Chemical stability

    Stable under recommended storage conditions.

    10.3 Possibility of hazardous reactions

    ISOPENTANOIC ACID is a carboxylic acid. Carboxylic acids donate hydrogen ions if a base is present to accept them. They react in this way with all bases, both organic (for example, the amines) and inorganic. Their reactions with bases, called "neutralizations", are accompanied by the evolution of substantial amounts of heat. Neutralization between an acid and a base produces water plus a salt. Carboxylic acids with six or fewer carbon atoms are freely or moderately soluble in water; those with more than six carbons are slightly soluble in water. Soluble carboxylic acid dissociate to an extent in water to yield hydrogen ions. The pH of solutions of carboxylic acids is therefore less than 7.0. Many insoluble carboxylic acids react rapidly with aqueous solutions containing a chemical base and dissolve as the neutralization generates a soluble salt. Carboxylic acids in aqueous solution and liquid or molten carboxylic acids can react with active metals to form gaseous hydrogen and a metal salt. Such reactions occur in principle for solid carboxylic acids as well, but are slow if the solid acid remains dry. Even "insoluble" carboxylic acids may absorb enough water from the air and dissolve sufficiently in it to corrode or dissolve iron, steel, and aluminum parts and containers. Carboxylic acids, like other acids, react with cyanide salts to generate gaseous hydrogen cyanide. The reaction is slower for dry, solid carboxylic acids. Insoluble carboxylic acids react with solutions of cyanides to cause the release of gaseous hydrogen cyanide. Flammable and/or toxic gases and heat are generated by the reaction of carboxylic acids with diazo compounds, dithiocarbamates, isocyanates, mercaptans, nitrides, and sulfides. Carboxylic acids, especially in aqueous solution, also react with sulfites, nitrites, thiosulfates (to give H2S and SO3), dithionites (SO2), to generate flammable and/or toxic gases and heat. Their reaction with carbonates and bicarbonates generates a harmless gas (carbon dioxide) but still heat. Like other organic compounds, carboxylic acids can be oxidized by strong oxidizing agents and reduced by strong reducing agents. These reactions generate heat. A wide variety of products is possible. Like other acids, carboxylic acids may initiate polymerization reactions; like other acids, they often catalyze (increase the rate of) chemical reactions.

    10.4 Conditions to avoid

    no data available

    10.5 Incompatible materials

    no data available

    10.6 Hazardous decomposition products

    When heated to decomposition it emits acrid smoke and fumes.

    11.Toxicological information

    Acute toxicity

    • Oral: LD50 Rat oral <3200 mg/kg
    • Inhalation: no data available
    • Dermal: no data available

    Skin corrosion/irritation

    no data available

    Serious eye damage/irritation

    no data available

    Respiratory or skin sensitization

    no data available

    Germ cell mutagenicity

    no data available

    Carcinogenicity

    no data available

    Reproductive toxicity

    no data available

    STOT-single exposure

    no data available

    STOT-repeated exposure

    no data available

    Aspiration hazard

    no data available

    12.Ecological information

    12.1 Toxicity

    • Toxicity to fish: no data available
    • Toxicity to daphnia and other aquatic invertebrates: no data available
    • Toxicity to algae: no data available
    • Toxicity to microorganisms: no data available

    12.2 Persistence and degradability

    An anaerobic biodegradation study, using an isovaleric acid concentration of 7.2 mg/l and a mixed bacterial culture isolated from low-level radioactive waste trench leachate from Maxey Flats, KY reported a 5% increase in isovaleric acid concentration after 60 days incubation(1). An aerobic biodegradation study, using an isovaleric acid concentration of 3.7 mg/l and a mixed bacterial culture isolated from low-level radioactive waste trench leachate from Maxey Flats, KY reported a 37% increase in isovaleric acid concentration after 21 days incubation(1). These increases in concentration were attributed to the microbial degradation of complex compounds(1). Isovaleric acid was completely degraded in an aerobic biodegradation study using a chemical concentration of 17.9 mg/l and a mixed bacterial culture isolated from low-level radioactive waste trench leachate from West Valley, NY(1). 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(2). An initial isovaleric acid concentration of 30 mg carbon/l was anaerobically biodegraded 91% after 21 days incubation in synthetic sewage(3).

    12.3 Bioaccumulative potential

    An estimated BCF value of 4.5 was calculated for isovaleric acid(SRC), using a measured log Kow of 1.16(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF value suggests that bioconcentration in aquatic organisms is low(SRC).

    12.4 Mobility in soil

    The Koc of isovaleric acid is estimated as approximately 100(SRC), using a measured log Kow of 1.16(1) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that isovaleric acid is expected to have high mobility in soil(SRC).

    12.5 Other adverse effects

    no data available

    13.Disposal considerations

    13.1 Disposal methods

    Product

    The material can be disposed of by removal to a licensed chemical destruction plant or by controlled incineration with flue gas scrubbing. Do not contaminate water, foodstuffs, feed or seed by storage or disposal. Do not discharge to sewer systems.

    Contaminated packaging

    Containers can be triply rinsed (or equivalent) and offered for recycling or reconditioning. Alternatively, the packaging can be punctured to make it unusable for other purposes and then be disposed of in a sanitary landfill. Controlled incineration with flue gas scrubbing is possible for combustible packaging materials.

    14.Transport information

    14.1 UN Number

    ADR/RID: UN2922 IMDG: UN2922 IATA: UN2922

    14.2 UN Proper Shipping Name

    ADR/RID: CORROSIVE LIQUID, TOXIC, N.O.S.
    IMDG: CORROSIVE LIQUID, TOXIC, N.O.S.
    IATA: CORROSIVE LIQUID, TOXIC, N.O.S.

    14.3 Transport hazard class(es)

    ADR/RID: 8 IMDG: 8 IATA: 8

    14.4 Packing group, if applicable

    ADR/RID: II IMDG: II IATA: II

    14.5 Environmental hazards

    ADR/RID: no IMDG: no IATA: no

    14.6 Special precautions for user

    no data available

    14.7 Transport in bulk according to Annex II of MARPOL 73/78 and the IBC Code

    no data available

    15.Regulatory information

    15.1 Safety, health and environmental regulations specific for the product in question

    Chemical name Common names and synonyms CAS number EC number
    isovaleric acid isovaleric acid 503-74-2 none
    European Inventory of Existing Commercial Chemical Substances (EINECS) Listed.
    EC Inventory Listed.
    United States Toxic Substances Control Act (TSCA) Inventory Listed.
    China Catalog of Hazardous chemicals 2015 Not Listed.
    New Zealand Inventory of Chemicals (NZIoC) Listed.
    Philippines Inventory of Chemicals and Chemical Substances (PICCS) Listed.
    Vietnam National Chemical Inventory Listed.
    Chinese Chemical Inventory of Existing Chemical Substances (China IECSC) Listed.

    16.Other information

    Information on revision

    Creation Date Aug 11, 2017
    Revision Date Aug 11, 2017

    Abbreviations and acronyms

    • CAS: Chemical Abstracts Service
    • ADR: European Agreement concerning the International Carriage of Dangerous Goods by Road
    • RID: Regulation concerning the International Carriage of Dangerous Goods by Rail
    • IMDG: International Maritime Dangerous Goods
    • IATA: International Air Transportation Association
    • TWA: Time Weighted Average
    • STEL: Short term exposure limit
    • LC50: Lethal Concentration 50%
    • LD50: Lethal Dose 50%
    • EC50: Effective Concentration 50%

    References

    • IPCS - The International Chemical Safety Cards (ICSC), website: http://www.ilo.org/dyn/icsc/showcard.home
    • HSDB - Hazardous Substances Data Bank, website: https://toxnet.nlm.nih.gov/newtoxnet/hsdb.htm
    • IARC - International Agency for Research on Cancer, website: http://www.iarc.fr/
    • eChemPortal - The Global Portal to Information on Chemical Substances by OECD, website: http://www.echemportal.org/echemportal/index?pageID=0&request_locale=en
    • CAMEO Chemicals, website: http://cameochemicals.noaa.gov/search/simple
    • ChemIDplus, website: http://chem.sis.nlm.nih.gov/chemidplus/chemidlite.jsp
    • ERG - Emergency Response Guidebook by U.S. Department of Transportation, website: http://www.phmsa.dot.gov/hazmat/library/erg
    • Germany GESTIS-database on hazard substance, website: http://www.dguv.de/ifa/gestis/gestis-stoffdatenbank/index-2.jsp
    • ECHA - European Chemicals Agency, website: https://echa.europa.eu/

    Disclaimer: The above information is believed to be correct but does not purport to be all inclusive and shall be used only as a guide. The information in this document is based on the present state of our knowledge and is applicable to the product with regard to appropriate safety precautions. It does not represent any guarantee of the properties of the product. We as supplier shall not be held liable for any damage resulting from handling or from contact with the above product.
    MSDS Expand
    1H NMR : 90 MHz in CDCl3Expand

    NMR Spectrum 1H NMR : 90 MHz in CDCl3

    Collapse

    C5 H10 O2 0.04 ml : 0.5 ml CDCl3
    isovaleric acid

    Assign. Shift(ppm)
    A 11.92
    B 2.23
    C 2.12
    D 0.990

    IR : liquid filmExpand
    Mass spectrum (electron ionization)Expand
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