538-93-2 structure, C10H14

isobutylbenzene

CAS No.

538-93-2

Formula:

C10H14

Basic Info

iso-Butylbenzene is used as a reagent in the synthesis of 1,1-Bis(p-isobutylphenyl)ethane; an impurity in the synthesis of Ibuprofen. Also a reagent in the synthesis of quinoline-substituted furanone derivatives as selective falcipain-2 inhibitors.

Formula
C10H14
Molecular Weight
134.218
Exact Mass
134.11
LogP
2.8851
PSA
0
Synonyms

2-Methyl-1-phenylpropane

propen-2-yl lithium

lithium propan-2-ide

iso-Butylbenzene

4-isobutyl-benzene

i-propylmethylbenzene

4-isopropylmethylbenzene

Isopropyllithium

Benzene, (2-methylpropyl)-

Lithium Propane

Isobutylbenzene

Isopropyllithium solution

isobutyl-benzene

i-propyllithium

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Properties

Appearance & Physical State
Clear liquid
Density
0.85
Boiling Point
170ºC (736 mmHg)
Melting Point
-51ºC
Flash Point
55ºC
Refractive Index
1.485-1.487
Water Solubility
INSOLUBLE
Storage Condition
Flammables area
Vapor Pressure
4.2 mm Hg ( 37.7 °C)

Safety Info

RTECS
DA3550000
Safety Statements
S26-S36
WGK Germany
3
Risk Statements
R10; R36/37/38
HS Code
2902909090
RIDADR
UN 3295
Hazard Class
3
Packing Group
III
Hazard Codes

MSDS

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 12, 2017

Revision Date: Aug 12, 2017

1.Identification

1.1 GHS Product identifier

Product name isobutylbenzene

1.2 Other means of identification

Product number -
Other names 2-Methyl-1-phenylpropane

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only. Intermediates
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

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity – single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H226 Flammable liquid and vapour

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

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.

P264 Wash ... thoroughly after handling.

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.

P302+P352 IF ON SKIN: Wash with plenty of water/...

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

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

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

P337+P313 If eye irritation persists: Get medical advice/attention.

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.

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

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
isobutylbenzene isobutylbenzene 538-93-2 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

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 Clear liquid
Colour no data available
Odour no data available
Melting point/ freezing point -52°C(lit.)
Boiling point or initial boiling point and boiling range 172°C
Flammability no data available
Lower and upper explosion limit / flammability limit no data available
Flash point 55°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:INSOLUBLE
Partition coefficient n-octanol/water (log value) no data available
Vapour pressure 4.2 mm Hg ( 37.7 °C)
Density and/or relative density 0.85
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: UN2709 IMDG: UN2709 IATA: UN2709

14.2 UN Proper Shipping Name

ADR/RID: BUTYLBENZENES
IMDG: BUTYLBENZENES
IATA: BUTYLBENZENES

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
isobutylbenzene isobutylbenzene 538-93-2 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 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 12, 2017
Revision Date Aug 12, 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
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Name: Isobutylbenzene 99.5% Material Safety Data Sheet
Synonym: 2-Methyl-1-phenylpropane; (2-Methylpropyl)benzene; IBB
CAS: 538-93-2
Section 1 - Chemical Product   MSDS Name:Isobutylbenzene 99.5% Material Safety Data Sheet
Synonym:2-Methyl-1-phenylpropane; (2-Methylpropyl)benzene; IBB

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
538-93-2 Isobutylbenzene 99.5 208-706-2
Hazard Symbols: XN
Risk Phrases: 10 65

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Flammable. Harmful: may cause lung damage if swallowed.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. Prolonged or repeated contact may dry/defat the skin and cause irritation.
Ingestion:
Aspiration hazard. May cause gastrointestinal irritation with nausea, vomiting and diarrhea. Aspiration of material into the lungs may cause chemical pneumonitis, which may be fatal. Ingestion of large amounts may cause CNS depression.
Inhalation:
Causes respiratory tract irritation. Inhalation at high concentrations may cause CNS depression and asphixiation.
Chronic:
No information found.

Section 4 - FIRST AID MEASURES
  Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Potential for aspiration if swallowed. Get medical aid immediately.
Do not induce vomiting unless directed to do so by medical personnel. Never give anything by mouth to an unconscious person.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.

Section 5 - FIRE FIGHTING MEASURES
  General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Use water spray to keep fire-exposed containers cool. Flammable liquid and vapor. Vapors may form an explosive mixture with air. Containers may explode when heated. Vapors are heavier than air and may travel to a source of ignition and flash back. Vapors can spread along the ground and collect in low or confined areas. This liquid floats on water and may travel to a source of ignition and spread fire.
Extinguishing Media:
Use water fog or spray, dry chemical, foam or carbon dioxide.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Remove all sources of ignition. Use a spark-proof tool. Provide ventilation. A vapor suppressing foam may be used to reduce vapors.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Ground and bond containers when transferring material. Use spark-proof tools and explosion proof equipment. Avoid contact with eyes, skin, and clothing. Empty containers retain product residue, (liquid and/or vapor), and can be dangerous. Keep container tightly closed. Do not pressurize, cut, weld, braze, solder, drill, grind, or expose empty containers to heat, sparks or open flames. Use only with adequate ventilation. Keep away from heat, sparks and flame. Avoid breathing vapor or mist.
Storage:
Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Flammables-area.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate general or local explosion-proof ventilation to keep airborne levels to acceptable levels.
Exposure Limits CAS# 538-93-2: Personal Protective Equipment Eyes: Wear chemical splash goggles.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Liquid
Color: clear colorless
Odor: sweet, aromatic
pH: Not available.
Vapor Pressure: 1.93 mm Hg @ 25 deg C
Viscosity: 1.05 cP 20 deg C
Boiling Point: 170 deg C @ 736 mm Hg
Freezing/Melting Point: -51 deg C
Autoignition Temperature: 427 deg C ( 800.60 deg F)
Flash Point: 55 deg C ( 131.00 deg F)
Explosion Limits, lower: .80 vol %
Explosion Limits, upper: 6.00 vol %
Decomposition Temperature: Not available.
Solubility in water: insoluble
Specific Gravity/Density: .8500
Molecular Formula: C10H14
Molecular Weight: 134.22

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Ignition sources, excess heat.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Will not occur.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 538-93-2: DA3550000 LD50/LC50:
Not available.
The mean 24-hour Draize eye irritation score in rabbits is 2.0/110.
For a 24-hour exposure, the Primary Skin Irritation Score in rabbits is 0/8. The acute oral LD50 in rats is 3321 mg/kg. The LC50 of this material is > 1032 ppm. Slight to moderate upper airway irritancy was observed in male mice at approximately 200 ppm. This material was tested in the Ames Test, the Mouse Lymphoma Forward Mutational Assay and the In Vitro Sister Chromatid Exchange assay and found to be non-mutagenic. (Chevron Phillips) Carcinogenicity:
Isobutylbenzene - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

Section 12 - ECOLOGICAL INFORMATION
  Ecotoxicity:
Algae: 35 mg/l; 96 hr; LC50Fish: Sheepshead minnow: > 200 mg/l; 96 hr; LC50

Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION
 
IATA
Shipping Name: FLAMMABLE LIQUID, N.O.S.*
Hazard Class: 3
UN Number: 1993
Packing Group: III
IMO
Shipping Name: FLAMMABLE LIQUID, N.O.S.
Hazard Class: 3.3
UN Number: 1993
Packing Group: III
RID/ADR
Shipping Name: FLAMMABLE LIQUID, N.O.S.
Hazard Class: 3
UN Number: 1993
Packing group: III

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 10 Flammable.
R 65 Harmful: may cause lung damage if swallowed.
Safety Phrases:
S 16 Keep away from sources of ignition - No
smoking.
WGK (Water Danger/Protection)
CAS# 538-93-2: No information available.
Canada
CAS# 538-93-2 is listed on Canada's DSL List.
CAS# 538-93-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 538-93-2 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A

Spectrum

NMR Spectrum 1H NMR : Predict
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Related Compound Information