3-Butenenitrile

Description

Allyl cyanide is an organic compound with the formula CH2CHCH2CN. Like other small alkyl nitriles, allyl cyanide is soluble in organic solvents. Allyl cyanide occurs naturally as an antifeedant and is used as a cross-linking agent in some polymers. Allyl cyanide was discovered in 1863 by H. Will and W. Koerner in 1863, they found the compound to be present in mustard oil. The first successful synthesis of allyl cyanide was done by A. Claus in 1864. Recent studies show that allyl cyanide may be used as an additive in propylene carbonate-based electrolytes for graphite anodes preventing exfoliation of the anode by film-forming. The underlying mechanism is thought to be a reductive polymerization mechanism.

Basic Info

Chemical Name	3-Butenenitrile
Synonyms	but-3-enenitrile; Allyl cyanide; 3-Butenenitrile;
CAS No.	109-75-1
Molecular Formula	C4H5N
Molecular Weight	67.08920
PSA	23.79000
LogP	1.08608

Numbering system

RTECS number	EM8050000
PubChem number	24847509
EINECS number	203-701-1
BRN number	605352
MDL number	MFCD00001962

Properties

Appearance & Physical State	Clear, colorless liquid.
Density	0.834
Boiling Point	116-121ºC
Melting Point	-87ºC
Flash Point	75
Refractive Index	n20/D 1.406
Stability	Stable under normal temperatures and pressures.
Storage Condition	Keep away from heat, sparks, and flame. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Flammables-area.
Vapor Pressure	16.3mmHg at 25°C

Safety Info

RTECS	EM8050000
Hazard Class	3
Safety Statements	S26-S36/37/39-S45
HS Code	2926909090
Packing Group	III
WGK Germany	3
RIDADR	UN 1992
Risk Statements	R10; R21; R23/25; R36/38
Hazard Codes	T

Synthesis Route

Total 50 Documents >>

: 590-18-1
cis-but-2-ene

: 460-19-5
Cyanogen

: 1190-76-7
(Z)-2-Butenenitrile

: 4786-20-3
2-Butenenitrile

Detail>>

More

MSDS

Total 2 Documents >>

SDS 1.0 Expand

SDS 1.0

Collapse

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

1.Identification

1.1 GHS Product identifier

Product name	3-Butenenitrile

1.2 Other means of identification

Product number	-
Other names	Allyl cyanide

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

Acute toxicity - Dermal, Category 4

Serious eye damage, Category 1

Reproductive toxicity, Category 1B

Specific target organ toxicity – repeated exposure, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H301 Toxic if swallowed H312 Harmful in contact with skin H318 Causes serious eye damage H331 Toxic if inhaled H360 May damage fertility or the unborn child H373 May cause damage to organs through prolonged or repeated exposure H373 May cause damage to organs through prolonged or repeated exposure
Precautionary statement(s)
Prevention	P280 Wear protective gloves/protective clothing/eye protection/face protection. P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood. P260 Do not breathe dust/fume/gas/mist/vapours/spray.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/…if you feel unwell. P321 Specific treatment (see ... on this label). 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/… P308+P313 IF exposed or concerned: Get medical advice/ attention. P314 Get medical advice/attention if you feel unwell.
Storage	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
3-Butenenitrile	3-Butenenitrile	109-75-1	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

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, colorless liquid.
Colour	no data available
Odour	no data available
Melting point/ freezing point	450°C(lit.)
Boiling point or initial boiling point and boiling range	118°C
Flammability	no data available
Lower and upper explosion limit / flammability limit	no data available
Flash point	24°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)	0.40
Vapour pressure	16.3mmHg at 25°C
Density and/or relative density	0.834
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: UN1992

IMDG: UN1992

IATA: UN1992

14.2 UN Proper Shipping Name

ADR/RID: FLAMMABLE LIQUID, TOXIC, N.O.S.

IMDG: FLAMMABLE LIQUID, TOXIC, N.O.S.

IATA: FLAMMABLE LIQUID, TOXIC, N.O.S.

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-Butenenitrile	3-Butenenitrile	109-75-1	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)			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 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

MSDS

Collapse

Name:	Allyl Cyanide 98% Material Safety Data Sheet
Synonym:	3-Butenenitril
CAS:	109-75-1

Section 1 - Chemical Product MSDS Name:Allyl Cyanide 98% Material Safety Data Sheet
Synonym:3-Butenenitril

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
109-75-1	Allyl Cyanide	98.0	203-701-1

Hazard Symbols: T F
Risk Phrases: 11 21 25

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Highly flammable. Harmful in contact with skin. Toxic if swallowed.Highly flammable.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
May cause respiratory tract irritation. Vapors may cause dizziness or suffocation.
Chronic:
No information found.

Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
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:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
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:

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. Vapors may form an explosive mixture with air.
Vapors can travel to a source of ignition and flash back. 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. Water may be ineffective. Material is lighter than water and a fire may be spread by the use of water. Flammable liquid and vapor. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Will be easily ignited by heat, sparks or flame. Containers may explode if exposed to fire.
Extinguishing Media:
For small fires, use dry chemical, carbon dioxide, water spray or alcohol-resistant foam. Water may be ineffective. Water may spread fire. If water is the only media available, use in flooding amounts.
For large fires, use water spray, fog or alcohol-resistant foam. Do NOT use straight streams of water. Cool containers with flooding quantities of water until well after fire is out.

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. Scoop up with a nonsparking tool, then place into a suitable container for disposal. Remove all sources of ignition. Provide ventilation.

Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Use with adequate ventilation.
Ground and bond containers when transferring material. Avoid contact with eyes, skin, and clothing. Empty containers retain product residue, (liquid and/or vapor), and can be dangerous. Keep container tightly closed. Keep away from heat, sparks and flame. Avoid ingestion and inhalation. Do not pressurize, cut, weld, braze, solder, drill, grind, or expose empty containers to heat, sparks or open flames.
Storage:
Keep away from heat, sparks, and flame. 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:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 109-75-1: United States OSHA: 5 mg/m3 TWA (listed under Cyanide anion).
Germany: (listed as cyanide anion): Skin absorber Netherlands: (listed as cyanide anion): 5 mg/m3 MAC (as CN) Russia: 0.3 mg/m3 TWA Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Liquid
Color: clear, colorless
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 116 - 121 deg C @ 760.00mm Hg
Freezing/Melting Point: -87 deg C
Autoignition Temperature: Not available.
Flash Point: 19 deg C ( 66.20 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: slightly soluble
Specific Gravity/Density: .8340g/cm3
Molecular Formula: C4H5N
Molecular Weight: 67.09

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, ignition sources, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Hydrogen cyanide, nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, nitrogen.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 109-75-1: EM8050000 LD50/LC50:
CAS# 109-75-1: Draize test, rabbit, eye: 500 mg/24H Mild; Draize test, rabbit, skin: 500 mg/24H Mild; Oral, rat: LD50 = 115 mg/kg; Skin, rabbit: LD50 = 1410 uL/kg.
Carcinogenicity:
Allyl Cyanide - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

Section 12 - ECOLOGICAL INFORMATION
Ecotoxicity:
Bacteria: Phytobacterium phosphoreum: EC50=2300-2700 mg/L; 5,15 minutes; Microtox testFish: Fathead Minnow: LC50= 210 mg/L; 24 Hr.; Unspecified, 15 degrees C

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, TOXIC, N.O.S.*
Hazard Class: 3 (6.1)
UN Number: 1992
Packing Group: II
IMO
Shipping Name: FLAMMABLE LIQUID, TOXIC, N.O.S.
Hazard Class: 3.2 (6.1)
UN Number: 1992
Packing Group: II
RID/ADR
Shipping Name: FLAMMABLE LIQUID, TOXIC, N.O.S.
Hazard Class: 3
UN Number: 1992
Packing group: II

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: T F
Risk Phrases:
R 11 Highly flammable.
R 21 Harmful in contact with skin.
R 25 Toxic if swallowed.
Safety Phrases:
S 16 Keep away from sources of ignition - No
smoking.
S 27 Take off immediately all contaminated clothing.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 109-75-1: 1
Canada
CAS# 109-75-1 is listed on Canada's NDSL List.
CAS# 109-75-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 109-75-1 is listed on the TSCA inventory.

SECTION 16 - ADDITIONAL INFORMATION
N/A

Spectrum

Total 1 Documents >>

Predict 1H proton NMRExpand: NMR Spectrum Predict 1H proton NMR
Collapse

More

GC Analysis

Total 13 Documents >>

Column type	Active phase	Temperature (°C)	Retention Index (I)	Temperature Control Method
Capillary	BPX-5	30.	673.	isothermal
Capillary	BPX-5	30.	680.	isothermal
Capillary	CP Sil 5 CB	20.	625.2	isothermal
Capillary	PoraPLOT Q	100.	611.	isothermal
Capillary	DB-5	-	658.	temperature ramp