diethyl fumarate
CAS No.: 623-91-6 Formula: C8H12O4 Molecular Weight: 172.17800
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diethyl fumarate

CAS No.: 623-91-6 Formula: C8H12O4 Molecular Weight: 172.17800
Suppliers: All (104) China Suppliers (60) Price Available (25) Contractor (2)

Description

Diethyl Fumarate is a reagent in the preparation of chiral hydroisoindolines via Diels-Alder cycloaddition which are potent, brain-penetrant, human neurokinin-1 receptor antagonists.

Basic Info

Chemical Name diethyl fumarate
Synonyms

2-Butenedioic acid(2E)-, 1,4-diethyl ester; 2-Butenedioic acid (E)-, diethyl ester; Diethyl fumarate;

CAS No. 623-91-6
Molecular Formula C8H12O4
Molecular Weight 172.17800
PSA 52.60000
LogP 0.66880

Properties

Appearance & Physical State colourless liquid
Density 1.052
Boiling Point 218-219ºC
Melting Point 41641ºC
Flash Point 91ºC
Refractive Index 1.4396-1.4416
Stability Stable. Combustible. Incompatible with strong oxidizing agents, acids, bases, reducing agents.
Storage Condition Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Safety Info

Safety Statements S23
HS Code 29171990
Risk Statements R22
Hazard Codes Xn
SDS 1.0 Expand

SDS 1.0

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Download/Modify | Technical supported by XiXisys.com. For US version, EU version (23 languages) and more, please refer to xixisys.com/en/sds/search

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 diethyl fumarate

1.2 Other means of identification

Product number -
Other names 2-Butenedioic acid(2E)-, 1,4-diethyl ester

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 XiXisys.com
Address XiXisys.com
Telephone XiXisys.com
Fax XiXisys.com

1.5 Emergency phone number

Emergency phone number -
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

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell.

P330 Rinse mouth.

Storage

none

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
diethyl fumarate diethyl fumarate 623-91-6 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

/SRP:/ 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 if necessary. Immediately flush contaminated eyes with gently flowing water. Do not induce vomiting. If vomiting occurs, lean patient forward or place on the 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. /Poisons A and B/

5.Fire-fighting measures

5.1 Extinguishing media

Suitable extinguishing media

To fight fire, use alcohol foam, foam, CO2 dry chemical.

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

Accidental release measures. Personal precautions - Use personal protective equipment. Avoid breathing vapors, mist or gas. Ensure adequate ventilation. Environmental precautions - Do not let product enter drains. Methods for cleaning up - Soak up with inert absorbent material and dispose of as hazardous waste. 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

Keep container tightly closed in a dry and well-ventilated place. Containers which are opened must be carefully resealed and kept upright to prevent leakage.

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 colourless liquid
Colour White crystal or in liquid form
Odour no data available
Melting point/ freezing point 2°C(lit.)
Boiling point or initial boiling point and boiling range 219°C(lit.)
Flammability no data available
Lower and upper explosion limit / flammability limit no data available
Flash point 111°C(lit.)
Auto-ignition temperature 220 deg F (104°C)
Decomposition temperature no data available
pH no data available
Kinematic viscosity no data available
Solubility Insoluble in water; soluble in acetone and choloform
Partition coefficient n-octanol/water (log value) log Kow = 2.20 (est)
Vapour pressure 0.178 mm Hg at 25°C (est)
Density and/or relative density 1.052
Relative vapour density 5.93 (Air = 1)
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

...combustable when exposed to heat or flame...

10.4 Conditions to avoid

no data available

10.5 Incompatible materials

...can react with oxidizers...

10.6 Hazardous decomposition products

When heated to decomposition it emits acrid smoke and fumes.

11.Toxicological information

Acute toxicity

  • Oral: LD50 rat oral 1780 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: 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

An estimated BCF of 10 was calculated in fish for diethyl fumarate(SRC), using an estimated log Kow of 2.2(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 diethyl fumarate can be estimated to be 11(SRC). According to a classification scheme(2), this estimated Koc value suggests that diethyl fumarate 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: UN1759 IMDG: UN1759 IATA: UN1759

14.2 UN Proper Shipping Name

ADR/RID: CORROSIVE SOLID, N.O.S.
IMDG: CORROSIVE SOLID, N.O.S.
IATA: CORROSIVE SOLID, N.O.S.

14.3 Transport hazard class(es)

ADR/RID: 8 IMDG: 8 IATA: 8

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
diethyl fumarate diethyl fumarate 623-91-6 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 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 Expand
1H NMR : parameter in CDCl3Expand

NMR Spectrum 1H NMR : parameter in CDCl3

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C8 H12 O4 10.4 mol% in CDCl3
diethyl fumarate

Parameter ppm Hz
D(A) 1.324
D(B) 4.262
J(A,B) 7.12

D(C) 6.842

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

GC Analysis

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