结构:C=CC(C)C#N
HCID27909

2-Methyl-3-butenenitrile

2-methylbut-3-enenitrile

C5H7N81.12 g/molCAS 16529-56-9

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

已同步
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

来源:PubChem
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

来源:PubChem
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

来源:PubChem
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

来源:PubChem
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

来源:PubChem
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

来源:PubChem
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

38
2-METHYL-3-BUTENENITRILE16529-56-93-Butenenitrile, 2-methyl-3-Cyanobut-1-eneCCRIS 6056DTXSID50255782-Methyl-3-butenonitrileEINECS 240-596-15UB332ATH2AI3-30534DTXCID805578EC 240-596-1RefChem:475363240-596-12-methylbut-3-enenitrile3-Cyano-1-butene1-Methyl-2-propenyl CyanideMFCD000426343-Butenonitrile, 2-methyl-2-methyl-3-butene-nitrile

REACTIONS

参与反应

3
HRID315773

Training data from https://doi.org/10.1039/C8SC04228D (8/10)

作为反应物
HRID 315773 方程式

Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D

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