5-Methyl-2-hexanone
CAS No.: 110-12-3 Formula: C7H14O Molecular Weight: 114.18500
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5-Methyl-2-hexanone

CAS No.: 110-12-3 Formula: C7H14O Molecular Weight: 114.18500
Suppliers: All (20) China Suppliers (20) Price Available (5) Contractor(0)

Description

5-Methyl-2-hexanone is used in the preparation od S1P1 receptor agonists. Also used in the preparation of indoles in an efficient synthesis involving the use of TCT (2,4,6-trichloro-1,3,5-triazine).

Basic Info

Chemical Name 5-Methyl-2-hexanone
Synonyms

Isobutylacetone,Isopentyl methyl ketone; Isoamyl Methyl Ketone; 2-Hexanone, 5-methyl-; 5-methylhexan-2-one;

CAS No. 110-12-3
Molecular Formula C7H14O
Molecular Weight 114.18500
PSA 17.07000
LogP 2.01160

Numbering system

RTECS number MP3850000
PubChem number 24878244
EINECS number 203-737-8
BRN number 506163
MDL number MFCD00008950

Properties

Appearance & Physical State Colorless liquid, pleasant odor.
Density 0.814
Boiling Point 145ºC
Melting Point -74ºC
Flash Point 41ºC
Refractive Index 1.406-1.408
Water Solubility 5.4 g/L (20 ºC)
Stability Stable under normal temperatures and pressures.
Storage Condition Flammables area
Vapor Density 3.94 (vs air)
Vapor Pressure 4.5 mm Hg ( 20 °C)

Safety Info

RTECS MP3850000
Hazard Class 3
Safety Statements S23-S24/25
HS Code 29141910
Packing Group III
WGK Germany 1
RIDADR UN 2302
Risk Statements R10; R20
Hazard Codes Xn
Symbol GHS02, GHS07
Hazard Declaration H226; H332
Signal Word Warning
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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 10, 2017

Revision Date: Aug 10, 2017

1.Identification

1.1 GHS Product identifier

Product name 5-Methyl-2-hexanone

1.2 Other means of identification

Product number -
Other names Isobutylacetone,Isopentyl methyl ketone

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only. Solvents (for cleaning or degreasing),Solvents (which become part of product formulation or mixture)
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

Flammable liquids, Category 3

Acute toxicity - Inhalation, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H226 Flammable liquid and vapour

H332 Harmful if inhaled

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P233 Keep container tightly closed.

P240 Ground and bond container and receiving equipment.

P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment.

P242 Use non-sparking tools.

P243 Take action to prevent static discharges.

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

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

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

P370+P378 In case of fire: Use ... to extinguish.

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

P312 Call a POISON CENTER/doctor/…if you feel unwell.

Storage

P403+P235 Store in a well-ventilated place. Keep cool.

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
5-Methyl-2-hexanone 5-Methyl-2-hexanone 110-12-3 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

Fresh air, rest. Refer for medical attention.

In case of skin contact

First rinse with plenty of water for at least 15 minutes, then remove contaminated clothes and rinse again. Refer for medical attention .

In case of eye contact

First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.

If swallowed

Rinse mouth. Do NOT induce vomiting. Refer for medical attention .

4.2 Most important symptoms/effects, acute and delayed

Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]: 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. (ERG, 2016)

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

INHALATION. Symptoms: Cough. Headache. Dizziness. Drowsiness. Labored breathing. Sore throat. First aid: Fresh air, rest. Refer for medical attention. SKIN: Symptoms: Dry skin. Redness. First aid: First rinse with plenty of water, then remove contaminated clothes and rinse again. Refer for medical attention. EYES: Symptoms: Redness. First aid: First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then take to a doctor. INGESTION: Symptoms: Nausea. First aid: Rinse mouth. Do NOT induce vomiting. Refer for medical attention.

5.Fire-fighting measures

5.1 Extinguishing media

Suitable extinguishing media

If material on fire or involved in fire: Do not extinguish fire unless flow can be stopped or safely confined. Use water in flooding quantities as fog. Solid streams of water may be ineffective. Cool all affected containers with flooding quantities of water. Apply water from as far a distance as possible. Use alcohol foam, dry chemical or carbon dioxide. Keep run-off water out of sewers and water sources.

5.2 Specific hazards arising from the chemical

Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]: 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. (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

Personal protection: filter respirator for organic gases and vapours adapted to the airborne concentration of the substance. Ventilation. Collect leaking liquid in sealable containers. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations. Do NOT wash away into sewer.

6.3 Methods and materials for containment and cleaning up

Evacuate and restrict persons not wearing protective equipment from area of spill or leak until cleanup is complete. Remove all ignition sources. Establish forced ventilation to keep levels below explosive limit. Absorb liquids in vermiculite, dry sand, earth, peat, carbon, or similar material and deposit in sealed containers. Keep this chemical out of a confined space ... because of the possibility of an explosion ... It may be necessary to contain and dispose of this chemical as a hazardous waste. If material or contaminated runoff enters waterways, notify downstream users of potentially contaminated waters. Contact your Department of Environmental Protection or your regional office of the federal EPA for specific recommendations. If employees are required to clean up spills, they must be properly trained and equipped. OSHA 1910.120(q) may be applicable.

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

Fireproof.... Store in tightly closed containers in a cool, well ventilated area away from sources of oxidizers (such as perchlorates, peroxides, permanganates, chlorates, and nitrates), strong oxidizers (such as chlorine, bromine, and fluorine), reducing agents, and aldehydes. Sources of ignition such as smoking and open flames are prohibited where methyl isoamyl ketone is handled, used or stored. Metal containers involving the transfer of 5 gallons or more of methyl isoamyl ketone should be grounded and bonded. Drums must be equipped with self-closing valves, pressure vacuum bungs, and flame arresters.

8.Exposure controls/personal protection

8.1 Control parameters

Occupational Exposure limit values

Recommended Exposure Limit: 10 Hr Time-Weighted Avg: 50 ppm (240 mg/cu m).

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 liquid, pleasant odor.
Colour Colorless, clear liquid
Odour Pleasant, fruity odor
Melting point/ freezing point -74°C(lit.)
Boiling point or initial boiling point and boiling range 145°C(lit.)
Flammability Class IC Flammable Liquid: Fl.P. at or above 22.78°C and below 37.78°C.Flammable.
Lower and upper explosion limit / flammability limit Lower flammable limit: 1.0% by volume @ 200 deg F (93°C); Upper flammable limit: 8.2% by volume @ 200 deg F (93°C)
Flash point 36°C(lit.)
Auto-ignition temperature 425°C
Decomposition temperature no data available
pH no data available
Kinematic viscosity 0.77 cP at 20°C
Solubility In water:5.4 g/L (20 ºC)
Partition coefficient n-octanol/water (log value) log Kow = 1.88
Vapour pressure 4.5 mm Hg ( 20 °C)
Density and/or relative density 0.814g/mLat 25°C(lit.)
Relative vapour density 3.94 (vs air)
Particle characteristics no data available

10.Stability and reactivity

10.1 Reactivity

no data available

10.2 Chemical stability

STABLE CONTAINERS: DRUMS; TANK CARS

10.3 Possibility of hazardous reactions

FlammableThe vapour mixes well with air, explosive mixtures are easily formed.Ketones, such as 5-METHYLHEXAN-2-ONE, are reactive with many acids and bases liberating heat and flammable gases (e.g., H2). The amount of heat may be sufficient to start a fire in the unreacted portion of the ketone. Ketones react with reducing agents such as hydrides, alkali metals, and nitrides to produce flammable gas (H2) and heat. Ketones are incompatible with isocyanates, aldehydes, cyanides, peroxides, and anhydrides. They react violently with aldehydes, HNO3, HNO3 + H2O2, and HClO4.

10.4 Conditions to avoid

no data available

10.5 Incompatible materials

The vapor mixes well with air, explosive mixtures are easily formed.

10.6 Hazardous decomposition products

When heated to decomposition it emits acrid smoke and irritating fumes.

11.Toxicological information

Acute toxicity

  • Oral: LD50 Rat oral 3870 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: EC50 Pimephales promelas (fathead minnow) 30 days old 159 mg/L/96 hr; flow through, 25°C, pH 7.6, hardness 43.0 mg/L CaCO3, alkalinity 42.5 mg/L CaCO3, dissolved oxygen 6.5 mg/L; Effect: Affected fish did not school and lost equilibrium prior to death. /97+% purity
  • Toxicity to daphnia and other aquatic invertebrates: LC50; Species: Daphnia magna (Water flea, age < or =24 hr); Conditions: freshwater, static, 20-22°C, pH 7.6-7.7, hardness 16 dH; Concentration: 1700 mg/L for 24 hr
  • Toxicity to algae: no data available
  • Toxicity to microorganisms: no data available

12.2 Persistence and degradability

no data available

12.3 Bioaccumulative potential

An estimated BCF of 6 was calculated in fish for 5-methyl-2-hexanone(SRC), using a log Kow of 1.88(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is low(SRC).

12.4 Mobility in soil

The Koc of 5-methyl-2-hexanone is estimated as 250(SRC), using a log Kow of 1.88(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 5-methyl-2-hexanone is expected to have moderate mobility in soil.

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: UN2302 IMDG: UN2302 IATA: UN2302

14.2 UN Proper Shipping Name

ADR/RID: 5-METHYLHEXAN-2-ONE
IMDG: 5-METHYLHEXAN-2-ONE
IATA: 5-METHYLHEXAN-2-ONE

14.3 Transport hazard class(es)

ADR/RID: 3 IMDG: 3 IATA: 3

14.4 Packing group, if applicable

ADR/RID: III IMDG: III IATA: III

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
5-Methyl-2-hexanone 5-Methyl-2-hexanone 110-12-3 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 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 10, 2017
Revision Date Aug 10, 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

C7 H14 O 0.04 ml : 0.5 ml CDCl3
5-methyl-2-hexanone

Assign. Shift(ppm)
A 2.418
B 2.137
C 1.64 to 1.35
D 0.89

J(A,B)=0.5HZ

IR : liquid filmExpand
Mass Expand
Raman : 4880 A,200 M,liquidExpand

GC Analysis

Total 45 Documents >>
Column type Active phase Temperature (°C) Retention Index (I) Temperature Control Method
Capillary OV-1 333. 836.5 isothermal
Capillary HP-1 110. 838. isothermal
Capillary HP-1 50. 835. isothermal
Capillary HP-1 70. 836. isothermal
Capillary HP-1 90. 837. isothermal
Exposure Route Type of Test Species Observed Dose/Duration Toxic Effects
Oral LD50 - Lethal dose, 50 percent kill Rodent - rat 3200 mg/kg 1.Details of toxic effects not reported other than lethal dose value
Inhalation LCLo - Lowest published lethal concentration Rodent - rat 4000 ppm/4H 1.Details of toxic effects not reported other than lethal dose value
Intraperitoneal LD50 - Lethal dose, 50 percent kill Rodent - rat 400 mg/kg 1.Details of toxic effects not reported other than lethal dose value
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