3-methylbutyl hexanoate|2198-61-0 - MOLBASE Encyclopedia

ISOAMYL HEXANOATE

Hexansaeure-isopentylester

ISOPENTYL HEXANOATE

Isopentyl-n-hexanoate

Hexanoic acid, 3-methylbutyl ester

hexanoic acid,3-methylbutyl ester

Isopentyl alcohol,hexanoate

hexanoic acid isopentyl ester

IsoaMyl Hexanoate (contains 2-Methylbutyl Hexanoate)

Isopentyl caproate

Isoamyl caproate

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1.Identification

1.1 GHS Product identifier

Product name	3-methylbutyl hexanoate

1.2 Other means of identification

Product number	-
Other names	ISOAMYL HEXANOATE

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

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

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
3-methylbutyl hexanoate	3-methylbutyl hexanoate	2198-61-0	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

no data available

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

no data available

5.Fire-fighting measures

5.1 Extinguishing media

Suitable extinguishing media

Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.

5.2 Specific hazards arising from the chemical

no data available

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

Pick up and arrange disposal. Sweep up and shovel. Keep in suitable, closed containers for disposal.

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

Store in cool place. Keep container tightly closed in a dry and well-ventilated place.

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	Black powder.
Colour	no data available
Odour	no data available
Melting point/ freezing point	-85°C(lit.)
Boiling point or initial boiling point and boiling range	98°C/10mmHg(lit.)
Flammability	no data available
Lower and upper explosion limit / flammability limit	no data available
Flash point	88°C(lit.)
Auto-ignition temperature	no data available
Decomposition temperature	no data available
pH	no data available
Kinematic viscosity	no data available
Solubility	no data available
Partition coefficient n-octanol/water (log value)	no data available
Vapour pressure	0.0861mmHg at 25°C
Density and/or relative density	0.86
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

no data available

10.4 Conditions to avoid

no data available

10.5 Incompatible materials

no data available

10.6 Hazardous decomposition products

no data available

11.Toxicological information

Acute toxicity

Oral: no data available
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

no data available

12.3 Bioaccumulative potential

no data available

12.4 Mobility in soil

no data available

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: UN3295

IMDG: UN3295

IATA: UN3295

14.2 UN Proper Shipping Name

ADR/RID: HYDROCARBONS, LIQUID, N.O.S.

IMDG: HYDROCARBONS, LIQUID, N.O.S.

IATA: HYDROCARBONS, LIQUID, N.O.S.

14.3 Transport hazard class(es)

ADR/RID: 3

IMDG: 3

IATA: 3

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
3-methylbutyl hexanoate	3-methylbutyl hexanoate	2198-61-0	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			Not 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.

Section I.Chemical Product and Company Identification
    Chemical Name n-Caproic Acid Isoamyl Ester
    Portland OR
    Synonym        Iso-amyl n-Caproate
    CH3(CH2)4COO(CH2)2CH(CH3)2
    Chemical Formula
    CAS Number        2198-61-0

Section II.        Composition and Information on Ingredients
    Chemical Name        CAS Number Percent (%)        TLV/PEL        Toxicology Data
    n-Caproic Acid Isoamyl Ester        2198-61-0        ---------- Not available.        Rabbit LD50 (dermal) >5000mg/kg
    Rat LD50 (oral) >5000mg/kg

Section III. Hazards Identification
    Acute Health Effects        No specific information is available in our data base regarding the toxic effects of this material for humans. However,
    exposure to any chemical should be kept to a minimum. Skin and eye contact may result in irritation. May be harmful if
    inhaled or ingested. Always follow safe industrial hygiene practices and wear proper protective equipment when handling
    this compound.
    Chronic Health Effects        CARCINOGENIC EFFECTS : Not available.
    MUTAGENIC EFFECTS : Not available.
    TERATOGENIC EFFECTS : Not available.
    DEVELOPMENTAL TOXICITY: Not available.
    Repeated exposure to an highly toxic material may produce general deterioration of health by an accumulation in one or
    many human organs.

Section IV.        First Aid Measures
    Eye Contact
    Check for and remove any contact lenses. IMMEDIATELY flush eyes with runing water for at least 15 minutes. keeping
    eyelids open. COLD water may be used. DO NOT use an eye oitment. Flush eyes with running water for a minimum of
    15 minutes, occasionally lifting the upper eyelids. Seek medical attention. Treat symptomatically and supportively.
    Skin Contact        After contact with skin, wash immediately with plenty of water. Gently and thorough wash the contaminated skin with
    running water and non-abrasive soap. Be particularly careful to clean folds, crevices, creases and groin. COLD water
    may be used. Cover the irritated skin with an emollient. Seek medical attention. Treat symptomatically and supportively.
    Wash any contaminated clothing before reusing.
    Inhalation        If the victim is not breathing, perform artificial respiration. Loosen tight clothing such as a collar, tie, belt or waistband. If
    breathing is difficult, oxygen can be administered. Seek medical attention. Treat symptomatically and supportively.
    Ingestion        INDUCE VOMITING by sticking finger in throat. Lower the head so that the vomit will not reenter the mouth and throat.
    Loosen tight clothing such as a collar, tie, belt, or waistband. If the victim is not breathing, administer artificial respiration.
    Examine the lips and mouth to ascertain whether the tissues are damaged, a possible indication that the toxic material
    was ingested; the absence of such signs, however, is not conclusive. Seek immediate medical attention and, if possible,
    show the chemical label. Treat symptomatically and supportively.

Section V. Fire and Explosion Data
    Not available.
    Flammability        Combustible.        Auto-Ignition
    Flash Points        Flammable Limits
    85°C (185°F).        Not available.
    Combustion Products
    These products are toxic carbon oxides (CO, CO 2).
    Fire Hazards
    No specific information is available regarding the flammability of this compound in the presence of various materials.
    Explosion Hazards        Risks of explosion of the product in presence of mechanical impact: Not available.
    Risks of explosion of the product in presence of static discharge: Not available.
    No additional information is available regarding the risks of explosion.
    Fire Fighting Media
    SMALL FIRE: Use DRY chemicals, CO 2, water spray or foam.
    and Instructions        LARGE FIRE: Use water spray, fog or foam. DO NOT use water jet.
    Continued on Next Page
    n-Caproic Acid Isoamyl Ester

Section VI.        Accidental Release Measures
    Spill Cleanup        Combustible material.
    Instructions        Keep away from heat and sources of ignition. Mechanical exhaust required. Stop leak if without risk. Finish cleaning the
    spill by rinsing any contaminated surfaces with copious amounts of water. Consult federal, state, and/or local authorities
    for assistance on disposal.

Section VII. Handling and Storage
    Handling and Storage        COMBUSTIBLE. Handle with caution and minimize exposure. Keep away from heat and sources of ignition. Mechanical
    exhaust required. Avoid excessive heat and light. DO NOT ingest. Do not breathe gas, fumes, vapor or spray. Wear
    Information
    suitable protective clothing. If ingested, seek medical advice immediately and show the container or the label. Treat
    symptomatically and supportively.
    Always store away from incompatible compounds such as oxidizing agents.

Section VIII. Exposure Controls/Personal Protection
    Engineering Controls        Provide exhaust ventilation or other engineering controls to keep the airborne concentrations of vapors below their
    respective threshold limit value. Ensure that eyewash station and safety shower is proximal to the work-station location.
    Personal Protection        Splash goggles. Lab coat. Dust respirator. Boots. Gloves. Suggested protective clothing might not be sufficient; consult
    a specialist BEFORE handling this product.
    Exposure Limits        Not available.

Section IX. Physical and Chemical Properties
    Physical state @ 20°C        Colorless liquid.        Solubility
    Not available.
    0.86
    Specific Gravity
    Molecular Weight        Partition Coefficient
    186.29        Not available.
    Boiling Point        Vapor Pressure
    222°C (431.6°F)        Not available.
    Melting Point        Not available.        Vapor Density        Not available.
    Refractive Index        Not available.        Volatility        Not available.
    Critical Temperature        Not available.        Odor        Not available.
    Viscosity        Not available.        Taste        Not available.

Section X. Stability and Reactivity Data
Stability

This material is stable if stored under proper conditions. (See Section VII for instructions)
    Conditions of Instability
    Avoid excessive heat and light.
    Incompatibilities
    Reactive with strong oxidizing agents.

Section XI. Toxicological Information
    RTECS Number        MO8389300
    Routes of Exposure        Eye contact. Ingestion. Inhalation.
    Toxicity Data        Rabbit LD50 (dermal) >5000mg/kg
    Rat LD50 (oral) >5000mg/kg
    Chronic Toxic Effects        CARCINOGENIC EFFECTS : Not available.
    MUTAGENIC EFFECTS : Not available.
    TERATOGENIC EFFECTS : Not available.
    DEVELOPMENTAL TOXICITY: Not available.
    Repeated exposure to an highly toxic material may produce general deterioration of health by an accumulation in one or
    many human organs.
    Acute Toxic Effects        No specific information is available in our data base regarding the toxic effects of this material for humans. However,
    exposure to any chemical should be kept to a minimum. Skin and eye contact may result in irritation. May be harmful if
    inhaled or ingested. Always follow safe industrial hygiene practices and wear proper protective equipment when handling
    this compound.
    Continued on Next Page
    n-Caproic Acid Isoamyl Ester

Section XII.        Ecological Information
    Ecotoxicity        Not available.
    Environmental Fate        Not available.

Section XIII. Disposal Considerations
    Recycle to process, if possible. Consult your local or regional authorities. You may be able to dissolve or mix material with
    Waste Disposal
    a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system. Observe all
    federal, state, and local regulations when disposing of the substance.

Section XIV. Transport Information
    DOT Classification        Not a DOT controlled material (United States).
    PIN Number        Not applicable.
    Proper Shipping Name
    Not applicable.
    Packing Group (PG)        Not applicable.
    DOT Pictograms

Section XV. Other Regulatory Information and Pictograms
    TSCA Chemical Inventory        This compound is ON the EPA Toxic Substances Control Act (TSCA) inventory list.
    (EPA)
    WHMIS Classification
    WHMIS CLASS B-3: Combustible liquid with a flash point between 35°C (100°F) and 93.3°C (200°F).
    (Canada)
    EINECS Number (EEC) 218-600-8
    EEC Risk Statements        Not available.

SECTION 16 - ADDITIONAL INFORMATION
N/A

1.Synthesis Route

123-51-3

142-62-1

2198-61-0

3-methylbutyl hexanoate

2198-61-0

C11H22O2

Basic Info

Properties

Safety Info

MSDS

SAFETY DATA SHEETS

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

1.Identification

1.1 GHS Product identifier

1.2 Other means of identification

1.3 Recommended use of the chemical and restrictions on use

1.4 Supplier's details

1.5 Emergency phone number

2.Hazard identification

2.1 Classification of the substance or mixture

2.2 GHS label elements, including precautionary statements

2.3 Other hazards which do not result in classification

3.Composition/information on ingredients

3.1 Substances

4.First-aid measures

4.1 Description of necessary first-aid measures

General advice

If inhaled

In case of skin contact

In case of eye contact

If swallowed

4.2 Most important symptoms/effects, acute and delayed

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

5.Fire-fighting measures

5.1 Extinguishing media

Suitable extinguishing media

5.2 Specific hazards arising from the chemical

5.3 Special protective actions for fire-fighters

6.Accidental release measures

6.1 Personal precautions, protective equipment and emergency procedures

6.2 Environmental precautions

6.3 Methods and materials for containment and cleaning up

7.Handling and storage

7.1 Precautions for safe handling

7.2 Conditions for safe storage, including any incompatibilities

8.Exposure controls/personal protection

8.1 Control parameters

Occupational Exposure limit values

Biological limit values

8.2 Appropriate engineering controls

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

Eye/face protection

Skin protection

Respiratory protection

Thermal hazards

9.Physical and chemical properties

10.Stability and reactivity

10.1 Reactivity

10.2 Chemical stability

10.3 Possibility of hazardous reactions

10.4 Conditions to avoid

10.5 Incompatible materials

10.6 Hazardous decomposition products

11.Toxicological information

Acute toxicity

Skin corrosion/irritation

Serious eye damage/irritation

Respiratory or skin sensitization

Germ cell mutagenicity

Carcinogenicity

Reproductive toxicity

STOT-single exposure

STOT-repeated exposure

Aspiration hazard

12.Ecological information

12.1 Toxicity

12.2 Persistence and degradability

12.3 Bioaccumulative potential

12.4 Mobility in soil

12.5 Other adverse effects

13.Disposal considerations

13.1 Disposal methods

Product