3,3-Dimethyl-1-Butanol

CAS No. 624-95-3

Formula: C6H14O
Basic Info

3,3-Dimethyl-1-butanol (DMB) is a structural analog of choline.

Formula
C6H14O
Molecular Weight
102.175
Exact Mass
102.104
LogP
1.4149
PSA
20.23
Synonyms

1-Butanol, 3,3-dimethyl-

3,3-DIMETHYL-1-BUTANOL

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Properties
Appearance & Physical State
colorless liquid
Density
0.844
Boiling Point
143ºC
Melting Point
-60ºC
Flash Point
47ºC
Refractive Index
1.414
Safety Info
Safety Statements
S23-S24/25
WGK Germany
3
Risk Statements
R10
HS Code
2905199090
RIDADR
UN 1987
Hazard Class
3.2
Packing Group
III
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 3,3-Dimethyl-1-Butanol

1.2 Other means of identification

Product number -
Other names 1-Butanol, 3,3-dimethyl-

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
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

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H226 Flammable liquid and vapour

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.

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.

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
3,3-Dimethyl-1-Butanol 3,3-Dimethyl-1-Butanol 624-95-3 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

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 colorless liquid
Colour no data available
Odour no data available
Melting point/ freezing point 160°C(lit.)
Boiling point or initial boiling point and boiling range 142°C
Flammability no data available
Lower and upper explosion limit / flammability limit no data available
Flash point 56°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 no data available
Density and/or relative density 0.844
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: UN2282 IMDG: UN2282 IATA: UN2282

14.2 UN Proper Shipping Name

ADR/RID: HEXANOLS
IMDG: HEXANOLS
IATA: HEXANOLS

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
3,3-Dimethyl-1-Butanol 3,3-Dimethyl-1-Butanol 624-95-3 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 Not Listed.
New Zealand Inventory of Chemicals (NZIoC) Not Listed.
Philippines Inventory of Chemicals and Chemical Substances (PICCS) Not Listed.
Vietnam National Chemical Inventory Not Listed.
Chinese Chemical Inventory of Existing Chemical Substances (China IECSC) Not 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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Section I.Chemical Product and Company Identification
    Chemical Name 3,3-Dimethyl-1-butanol
    Portland OR
    Neohexanol
    Synonym
    (CH3)3C(CH2)2OH
    Chemical Formula
    CAS Number        624-95-3    

Section II.        Composition and Information on Ingredients    
    Chemical Name        CAS Number Percent (%)        TLV/PEL        Toxicology Data    
    3,3-Dimethyl-1-butanol        624-95-3        Min. Not available.        Not available.    
    95.0%(GC)

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.
    CARCINOGENIC EFFECTS : Not available.
    Chronic Health Effects
    MUTAGENIC EFFECTS : Not available.
    TERATOGENIC EFFECTS : Not available.
    DEVELOPMENTAL TOXICITY: Not available.
    Repeated or prolonged exposure to this compound is not known to aggravate existing medical conditions.

Section IV.        First Aid Measures    
    Eye Contact        Check for and remove any contact lenses. In case of contact, immediately flush eyes with plenty of water for at least 15    
    minutes. Get medical attention.
    Skin Contact        In case of contact, immediately flush skin with plenty of water. Remove contaminated clothing and shoes. Wash clothing    
    before reuse. Thoroughly clean shoes before reuse. Get medical attention.
    If the victim is not breathing, perform mouth-to-mouth resuscitation. Loosen tight clothing such as a collar, tie, belt or
    Inhalation
    waistband. If breathing is difficult, oxygen can be administered. Seek medical attention if respiration problems do not
    improve.
    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, perform mouth-to-mouth
    resuscitation. 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.

Section V.        Fire and Explosion Data    
    330°C (626°F)
    Auto-Ignition
    Flammability        Combustible.    
    Flash Points        Flammable Limits        Not available.    
    56°C (132.8°F).
    Combustion Products        These products are toxic carbon oxides (CO, CO2).    
    Fire Hazards
    Not available.
    Risks of explosion of the product in presence of mechanical impact: Not available.
    Explosion Hazards
    Risks of explosion of the product in presence of static discharge: Not available.
    Fire Fighting Media        Combustible Material.    
    and Instructions        SMALL FIRE: Use DRY chemical powder.    
    LARGE FIRE: Use alcohol foam, water spray or fog. Cool containing vessels with water jet in order to prevent pressure
    build-up, autoignition or explosion. Consult with local fire authorities before attempting large scale fire-fighting operations.
    Continued on Next Page
    3,3-Dimethyl-1-butanol

Section VI.        Accidental Release Measures    
    Spill Cleanup        Combustible Material.    
    Keep away from heat. Mechanical exhaust required. Stop leak if without risk. Absorb with DRY earth, sand or other
    Instructions
    non-combustible material. DO NOT touch spilled material. Prevent entry into sewers, basements or confined areas; dike
    if needed. Consult federal, state, and/or local authorities for assistance on disposal.

Section VII. Handling and Storage
    Handling and Storage        COMBUSTIBLE. Keep away from heat. Mechanical exhaust required. Avoid excessive heat and light. Do not breathe    
    gas/fumes/ vapor/spray.
    Information
    Always store away from incompatible compounds such as oxidizing agents, reducing 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. Vapor respirator. Boots. Gloves. Suggested protective clothing might not be sufficient;    
    consult a specialist BEFORE handling this product. Be sure to use a MSHA/NIOSH approved respirator or equivalent.
    Exposure Limits        Not available.    

Section IX. Physical and Chemical Properties
    Solubility
    Physical state @ 20°C        Liquid. (Clear, Colorless.)        Not available.    
    0.81(water=1)
    Specific Gravity
    Molecular Weight        102.17        Partition Coefficient        Not available.    
    Boiling Point        142°C (287.6°F)        Vapor Pressure        Not available.    
    Melting Point        -60°C (-76°F)        Vapor Density        Not available.    
    Not available.        Volatility        Not available.    
    Refractive Index
    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, strong reducing agents, acid chlorides, and acid anhydrides.

Section XI. Toxicological Information
    EL2275500
    RTECS Number
    Eye Contact. Ingestion. Inhalation.
    Routes of Exposure
    Toxicity Data        Not available.    
    Chronic Toxic Effects        CARCINOGENIC EFFECTS : Not available.    
    MUTAGENIC EFFECTS : Not available.
    TERATOGENIC EFFECTS : Not available.
    DEVELOPMENTAL TOXICITY: Not available.
    Repeated or prolonged exposure to this compound is not known to aggravate existing medical conditions.
    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
    3,3-Dimethyl-1-butanol

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

Section XIII. Disposal Considerations
    Recycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material with a
    Waste Disposal
    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        DOT Class 3: Flammable liquid.    
    PIN Number
    Proper Shipping Name
    Hexanols
    Packing Group (PG)        III    
    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        CLASS B-3: Combustible liquid with a flash point between 37.8°C (100°F) and 93.3°C (200°F).    
    On NDSL.
    (Canada)
    EINECS Number (EEC)        210-872-6    
    EEC Risk Statements
    R10- Flammable.
    R18- In use, may form flammable/explosive vapor-air mixture.


SECTION 16 - ADDITIONAL INFORMATION
N/A
Spectrum
NMR Spectrum 1H NMR : Predict
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IR Spectrum IR : liquid film
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Mass Spectrum Mass spectrum (electron ionization)
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Analysis Methods
Kovats' RI, non-polar column, isothermal
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Column Shape
Capillary
Active Phase(℃)
OV-101
Retention index
815.5
Temperature Control
80.
Method
isothermal
Comments
N2; Column length: 100. m; Column diameter: 0.27 mm
Reference
Boneva, S.Gas Chromatographic Retention Indices for C6 Alkanols on OV-101 and Carbowax 20M Capillary ColumnsChromatographia1987, 23, 1, 50-52.
Kovats' RI, non-polar column, isothermal
expand collapse
Column Shape
Capillary
Active Phase(℃)
OV-101
Retention index
816.7
Temperature Control
90.
Method
isothermal
Comments
N2; Column length: 100. m; Column diameter: 0.27 mm
Reference
Boneva, S.Gas Chromatographic Retention Indices for C6 Alkanols on OV-101 and Carbowax 20M Capillary ColumnsChromatographia1987, 23, 1, 50-52.
Kovats' RI, polar column, isothermal
expand collapse
Column Shape
Capillary
Active Phase(℃)
Carbowax 20M
Retention index
1276.
Temperature Control
80.
Method
isothermal
Comments
N2; Column length: 50. m; Column diameter: 0.23 mm
Reference
Boneva, S.Gas Chromatographic Retention Indices for C6 Alkanols on OV-101 and Carbowax 20M Capillary ColumnsChromatographia1987, 23, 1, 50-52.
Kovats' RI, polar column, isothermal
expand collapse
Column Shape
Capillary
Active Phase(℃)
Carbowax 20M
Retention index
1276.
Temperature Control
90.
Method
isothermal
Comments
N2; Column length: 50. m; Column diameter: 0.23 mm
Reference
Boneva, S.Gas Chromatographic Retention Indices for C6 Alkanols on OV-101 and Carbowax 20M Capillary ColumnsChromatographia1987, 23, 1, 50-52.
Normal alkane RI, non-polar column, isothermal
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Column Shape
Capillary
Active Phase(℃)
DB-5
Retention index
796.
Temperature Control
120.
Method
isothermal
Comments
60. m/0.32 mm/0.25 μm, Nitrogen
Reference
Verevkin, Sergey P.Krasnykh, Eugen L.Vasiltsova, Tatiana V.Heintz, AndreasDetermination of Ambient Temperature Vapor Pressures and Vaporization Enthalpies of Branched EthersJ. Chem. Eng. Data2003, 48, 3, 591-599.
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