uspto-grants-1976_03 · 10.6084/m9.figshare.5104873.v1 · US03947487
查看IDENTITY
结构与身份
- 标准SMILES
- C=CC(C)C#N
- InChIKey
- WBAXCOMEMKANRN-UHFFFAOYSA-N
- 分子式
- C5H7N
- 平均分子量
- 81.12 g/mol
- 单同位素质量
- 81.05784923
COMPUTED
结构计算性质
- XLogP
- 1.3
- 极性表面积
- 23.8 Ų
- 氢键供体
- 0
- 氢键受体
- 1
- 可旋转键
- 1
- 重原子
- 6
- 形式电荷
- 0
- 复杂度
- 85
PROPERTIES
实验与物化性质
Density
0.813 at 69.1 °F (NTP, 1992) - Less dense than water; will float
Solubility
10 to 50 mg/mL at 72 °F (NTP, 1992)
Flash Point
less than 71 °F (NTP, 1992)
Vapor Pressure
29.5 mmHg at 72 °F ; 59.7 mmHg at 103.1 °F; 180.2 mmHg at 155.3 °F (NTP, 1992)
Physical Description
2-methyl-3-butenenitrile is a clear yellow liquid. (NTP, 1992)
GHS
GHS分类
GHS Classification
Danger
H225 (95.5%): Highly Flammable liquid and vapor [Danger Flammable liquids];H301 (11.4%): Toxic if swallowed [Danger Acute toxicity, oral];H302 (88.6%): Harmful if swallowed [Warning Acute toxicity, oral];H311 (11.4%): Toxic in contact with skin [Danger Acute toxicity, dermal];H332 (88.6%): Harmful if inhaled [Warning Acute toxicity, inhalation]
P210, P233, P240, P241, P242, P243, P261, P262, P264, P270, P271, P280, P301+P316, P301+P317, P302+P352, P303+P361+P353, P304+P340, P316, P317, P321, P330, P361+P364, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
HAZARDS
危害信息
Regulatory Information
3-Butenenitrile, 2-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 3-Butenenitrile, 2-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 18-07-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/1977
DOT Label
Flammable Liquid Poison
Fire Hazards
This chemical is flammable. (NTP, 1992)
Health Hazards
Excerpt from ERG Guide 131 [Flammable Liquids - Toxic]:;TOXIC; may be fatal if inhaled, ingested or absorbed through skin. Inhalation or contact with some of these materials will irritate or burn skin and eyes. Methyl chloroacetate (UN2295) is an eye irritant/lachrymator (causes flow of tears). Fire will produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or asphyxiation, especially when in closed or confined areas. Runoff from fire control or dilution water may cause environmental contamination. (ERG, 2024)
Reactive Group
Nitriles;Hydrocarbons, Aliphatic Unsaturated
Reactivity Alerts
Highly Flammable
Reactivity Profile
Nitriles, such as 2-METHYL-3-BUTENENITRILE, may polymerize in the presence of metals and some metal compounds. They are incompatible with acids; mixing nitriles with strong oxidizing acids can lead to extremely violent reactions. Nitriles are generally incompatible with other oxidizing agents such as peroxides and epoxides. The combination of bases and nitriles can produce hydrogen cyanide. Nitriles are hydrolyzed in both aqueous acid and base to give carboxylic acids (or salts of carboxylic acids). These reactions generate heat. Peroxides convert nitriles to amides. Nitriles can react vigorously with reducing agents. Acetonitrile and propionitrile are soluble in water, but nitriles higher than propionitrile have low aqueous solubility. They are also insoluble in aqueous acids.
Air and Water Reactions
Highly flammable. Soluble in water.
Hazard Classes and Categories
Flam. Liq. 2 (95.5%);Acute Tox. 3 (11.4%);Acute Tox. 4 (88.6%);Acute Tox. 3 (11.4%);Acute Tox. 4 (88.6%)
SAFETY
安全与防护
Fire Fighting
Fires involving this material can be controlled using a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.;SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment.;INHALATION: IMMEDIATELY leave the contaminated area; take deep breaths of fresh air. If symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a physician and be prepared to transport the victim to a hospital. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be used; if not available, use a level of protection greater than or equal to that advised under Protective Clothing.;INGESTION: DO NOT INDUCE VOMITING. If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. Be prepared to transport the victim to a hospital if advised by a physician. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. IMMEDIATELY transport the victim to a hospital. (NTP, 1992)
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION. Then, use absorbent paper to pick up all liquid spill material. Seal the absorbent paper, as well as any of your clothing which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Wash any surfaces you may have contaminated with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.;STORAGE PRECAUTIONS: You should keep this material in a tightly closed container under an inert atmosphere, and store it in an explosion-proof freezer. STORE AWAY FROM SOURCES OF IGNITION. (NTP, 1992)
Isolation and Evacuation
Excerpt from ERG Guide 131 [Flammable Liquids - Toxic]:;IMMEDIATE PRECAUTIONARY MEASURE: Isolate spill or leak area for at least 50 meters (150 feet) in all directions.;SPILL: Increase the immediate precautionary measure distance, in the downwind direction, as necessary.;FIRE: If tank, rail tank car or highway tank is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. (ERG, 2024)
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
REGULATORY
法规信息
Regulatory Information
3-Butenenitrile, 2-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 3-Butenenitrile, 2-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 18-07-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/1977
USES
用途与制造
U.S. Production
2023: <50,000 lb;2022: 50,000 - <250,000 lb;2021: <50,000 lb;2020: 50,000 - <250,000 lb
General Manufacturing Information
3-Butenenitrile, 2-methyl-: ACTIVE
ALIASES
名称与别名
REACTIONS