isobutanol
CAS No.: 78-83-1 Formula: C4H10O Molecular Weight: 74.12160
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isobutanol

CAS No.: 78-83-1 Formula: C4H10O Molecular Weight: 74.12160
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Description

Isobutanol (IUPAC nomenclature: 2-methylpropan-1-ol) is an organic compound with the formula (CH3)2CHCH2OH (sometimes represented as i-BuOH). This colorless, flammable liquid with a characteristic smell is mainly used as a solvent. Its isomers, the other butanols, include n-butanol, 2-butanol, and tert-butanol, all of which are important industrially.

Basic Info

Chemical Name isobutanol
Synonyms

1-Propanol, 2-methyl-; 2-Methyl-1-propanol; 2-methylpropan-1-ol;

CAS No. 78-83-1
Molecular Formula C4H10O
Molecular Weight 74.12160
PSA 20.23000
LogP 0.63470

Properties

Appearance & Physical State Colorless liquid and has a characteristic odor
Density 0.802
Boiling Point 108ºC
Melting Point -108ºC
Flash Point 31 °C (closed cup)
Refractive Index 1.3945-1.3765
Water Solubility 95 g/L (20 ºC)
Stability Stable. Flammable. Incompatible with strong oxidizing agents, aluminium.
Storage Condition Flammables area
Vapor Density 2.55 (vs air)
Vapor Pressure 8 mm Hg ( 20 °C)

Safety Info

RTECS NP9625000
Hazard Class 3
Safety Statements S13-S26-S37/39-S46-S7/9
HS Code 2905141000
WGK Germany 1
Packing Group III
RIDADR UN 1120/1212
Risk Statements R10; R37/38; R41; R67
Hazard Codes Xi
Caution Statement P210; P280; P304 + P340 + P312; P305 + P351 + P338 + P310; P403 + P235
Signal Word Danger
Hazard Declaration H226; H315; H318; H335; H336
Symbol GHS02, GHS05, GHS07
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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 17, 2017

Revision Date: Aug 17, 2017

1.Identification

1.1 GHS Product identifier

Product name isobutanol

1.2 Other means of identification

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

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

Flammable liquids, Category 3

Skin irritation, Category 2

Serious eye damage, Category 1

Specific target organ toxicity – single exposure, Category 3

Specific target organ toxicity – single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H226 Flammable liquid and vapour

H315 Causes skin irritation

H318 Causes serious eye damage

H335 May cause respiratory irritation

H336 May cause drowsiness or dizziness

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.

P310 Immediately call a POISON CENTER/doctor/…

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
isobutanol isobutanol 78-83-1 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.

In case of skin contact

Remove contaminated clothes. Rinse skin with plenty of water or shower.

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. Give one or two glasses of water to drink. Do NOT induce vomiting. Refer for medical attention .

4.2 Most important symptoms/effects, acute and delayed

Contact with eyes is extremely irritating and may cause burns. Breathing vapors will be irritating to the nose and throat. In high concentrations, may cause nausea, dizziness, headache, and stupor. (USCG, 1999)

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

Immediate first aid: Ensure that adequate decontamination has been carried out. If patient is not breathing, start artificial respiration, preferably with a demand-valve resuscitator, bag-valve-mask device, or pocket mask, as trained. Perform CPR as necessary. Immediately flush contaminated eyes with gently flowing water. Do not induce vomiting. If vomiting occurs, lean patient forward or place on left side (head-down position, if possible) to maintain an open airway and prevent aspiration. Keep patient quiet and maintain normal body temperature. Obtain medical attention. /Higher alcohols (>3 carbons) and related compounds/

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

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]: 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. Collect leaking and spilled liquid in sealable containers as far as possible. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations. Wash away remainder with plenty of water.

6.3 Methods and materials for containment and cleaning up

1. Remove all ignition sources. 2. Ventilate area of spill or leak. For small quantities, absorb on paper towels. Evaporate in safe place ... allow sufficient time for evaporating vapors to completely clear hood ductwork. Burn paper in suitable location away from combustible materials. Large quantities can be collected & atomized in suitable combustion chamber.

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. Separated from strong oxidants and aluminium.Keep container tightly closed in a dry and well-ventilated place. Containers which are opened must be carfully resealed and kept upright to prevent leakage.

8.Exposure controls/personal protection

8.1 Control parameters

Occupational Exposure limit values

Recommended Exposure Limit: 10 Hour Time-Weighted Average: 50 ppm (150 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 and has a characteristic odor
Colour Colorless, oily liquid
Odour Sweet, musty odor
Melting point/ freezing point -108ºC
Boiling point or initial boiling point and boiling range 108°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 no data available
Flash point 28°C
Auto-ignition temperature 427.22°C
Decomposition temperature no data available
pH no data available
Kinematic viscosity 4.0 mPa.s at 20°C
Solubility In water:95 g/L (20 ºC)
Partition coefficient n-octanol/water (log value) log Kow = 0.76
Vapour pressure 8 mm Hg ( 20 °C)
Density and/or relative density 0.803g/mLat 25°C(lit.)
Relative vapour density 2.55 (vs air)
Particle characteristics no data available

10.Stability and reactivity

10.1 Reactivity

no data available

10.2 Chemical stability

Heat /contributes to instability/

10.3 Possibility of hazardous reactions

Flammable in the presence of a source of ignition when the temperature is above the flash point. Keep away from heat/sparks/open flame/ hot surface. No smoking.ISOBUTANOL is an alcohol. Flammable and/or toxic gases are generated by the combination of alcohols with alkali metals, nitrides, and strong reducing agents. They react with oxoacids and carboxylic acids to form esters plus water. Oxidizing agents convert them to aldehydes or ketones. Alcohols exhibit both weak acid and weak base behavior. They may initiate the polymerization of isocyanates and epoxides. This chemical is incompatible with strong oxidizers.

10.4 Conditions to avoid

no data available

10.5 Incompatible materials

Contact with strong oxidizers may cause fires & explosions.

10.6 Hazardous decomposition products

When heated to decomposition it emits acrid smoke & fumes.

11.Toxicological information

Acute toxicity

  • Oral: LD50 Rat oral 2.46 g/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: LC50; Species: Lepomis macrochirus (Bluegill) weight 1.15 g; Conditions: freshwater, flow through, 17.6°C (15.7-19.2), pH 8.04 (7.98-8.19), hardness 196 mg/L CaCO3, alkalinity 172 mg/L CaCO3, dissolved oxygen 6.83 mg/L (5.07-7.67 mg/L); Concentration: 1600000 ug/L for 96 hr (95% confidence interval: 1480000-1730000 ug/L)
  • Toxicity to daphnia and other aquatic invertebrates: EC50; Species: Daphnia magna (Water flea); Conditions: freshwater, renewal, 25°C, pH >7; Concentration: 1250000 ug/L for 24 hr; Effect: behavior, equilibrium /formulation
  • Toxicity to algae: EC50; Species: Scenedesmus subspicatus (Green Algae) exponential growth phase; Conditions: freshwater, static, 24°C, pH 8.0-9.3; Concentration: 1250000 ug/L for 48 hr; Effect: population, decreased biomass /formulation
  • Toxicity to microorganisms: no data available

12.2 Persistence and degradability

AEROBIC: The first-order biodegradation rate constant of isobutyl alcohol using an activated sludge inoculum was reported as 1.15X10-2 hour-1(1); this corresponds to a half-life of about 2.5 days(SRC). Isobutyl alcohol, present at 100 mg/L, reached 90% of its theoretical BOD in 2 weeks using an activated sludge inoculum at 30 mg/L and the Japanese MITI test which classifies the cpompound as readily biodegradable(2). The biodegradation half-life of isobutyl alcohol in a basic sandy silt loam from Texas was reported as 2.4 days and the half-life of isobutyl alcohol in an acidic sandy loam from Mississippi was reported as 11.3 days(3). Isobutyl alcohol reached 63% of its theoretical BOD using a sewage sludge during a 5 day incubation period(4). In a river die-away test, isobutyl alcohol achieved 58% of its theoretical BOD in 5 days(5), suggesting biodegradation will be an important fate process. OECD 301D Closed Bottle test yielded 14% degradation at day 5, 74% degradation at day 15 and 74% degradation at day 28(6). A second OECD 301D Closed Bottle test yielded 55% degradation on day 5, 73% degradation on day 15, and 75% degradation on day 30(6). The potential for biodegradation in a simulated wastewater treatment plant was examined using the OECD method 303A Coupled Units Test(6); over the course of 35 days, the DOC reduction averaged 97% suggesting that isobutyl alcohol is easily degraded in wastewater treatment plants(6).

12.3 Bioaccumulative potential

An estimated BCF of 3 was calculated in fish for isobutyl alcohol(SRC), using a log Kow of 0.76(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

Using a structure estimation method based on molecular connectivity indices(1), the Koc of isobutyl alcohol can be estimated to be 2.9(SRC). According to a classification scheme(2), this estimated Koc value suggests that isobutyl alcohol is expected to have very high 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: UN1212 IMDG: UN1212 IATA: UN1212

14.2 UN Proper Shipping Name

ADR/RID: ISOBUTANOL (ISOBUTYL ALCOHOL)
IMDG: ISOBUTANOL (ISOBUTYL ALCOHOL)
IATA: ISOBUTANOL (ISOBUTYL ALCOHOL)

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
isobutanol isobutanol 78-83-1 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 Listed.
Chinese Chemical Inventory of Existing Chemical Substances (China IECSC) Listed.

16.Other information

Information on revision

Creation Date Aug 17, 2017
Revision Date Aug 17, 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

C4 H10 O 0.04 ml : 0.5 ml CDCl3
2-methyl-1-propanol

Assign. Shift(ppm)
A 3.391
B 2.07
C 1.75
D 0.920

J(A,C)=6.5HZ. J(C,D)=6.4HZ.

IR : liquid filmExpand
Mass spectrum (electron ionization)Expand
Raman : 4880 A,100M,liquidExpand
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