Valeronitrile 分子结构式
HCID8061

Valeronitrile

pentanenitrile

C5H9N83.13 g/molCAS 110-59-8

IDENTITY

结构与身份

标准SMILES
CCCCC#N
InChIKey
RFFFKMOABOFIDF-UHFFFAOYSA-N
分子式
C5H9N
平均分子量
83.13 g/mol
单同位素质量
83.07349929

COMPUTED

结构计算性质

已同步
XLogP
1.1
极性表面积
23.8 Ų
氢键供体
0
氢键受体
1
可旋转键
2
重原子
6
形式电荷
0
复杂度
57

PROPERTIES

实验与物化性质

来源:PubChem
LogP

1.12

Density

0.8008 at 68 °F (NTP, 1992) - Less dense than water; will float

0.8008 @ 20°C

Solubility

1 to 5 mg/mL at 72.5 °F (NTP, 1992)

Flash Point

105 °F (NTP, 1992)

Boiling Point

282 to 286 °F at 760 mmHg (NTP, 1992)

141.00 to 142.00 °C. @ 760.00 mm Hg

141.3 °C @760 [mm Hg]

Melting Point

-141 °F (NTP, 1992)

-96.2 °C

-96.2 °C

Vapor Pressure

5 mmHg at 64.6 °F ; 10 mmHg at 86 °F; 20 mmHg at 109.9 °F (NTP, 1992)

7.3 [mmHg]

Physical Description

Valeronitrile is a clear colorless to yellow liquid. (NTP, 1992)

Clear colorless to yellow liquid; Slightly soluble in water; [CAMEO]

Liquid

Kovats Retention Index

737.27;737.44;737.79;738.24;738.84;739.5;740.32;741.21;742.19;743.33;744.5;745.75;747.03;748.48;749.97;751.52;753.12;754.8;745;755

772.9;777;778.42;692.9;693.6;736;738;738;736;721;782

GHS

GHS分类

来源:PubChem
GHS Classification

Danger

H226 (98.4%): Flammable liquid and vapor [Warning Flammable liquids];H301 (73.4%): Toxic if swallowed [Danger Acute toxicity, oral];H302 (26.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P316, P301+P317, P303+P361+P353, P321, P330, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 64 reports by companies from 5 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

Chemical: Pentanenitrile

Status: Active Update: 25-09-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/5544

Pentanonitrile: Does not have an individual approval but may be used under an appropriate group standard

DOT Label

Flammable Liquid Poison

Fire Hazards

This chemical is combustible. (NTP, 1992)

Health Hazards

SYMPTOMS: Exposure to this compound may cause irritation.;ACUTE/CHRONIC HAZARDS: This compound may be harmful by inhalation, ingestion or skin absorption. When heated to decomposition this compound may produce carbon monoxide, carbon dioxide and NOx. (NTP, 1992)

Hazards Summary

An irritant; [MSDSonline] May be harmful after ingestion, inhalation, or skin absorption; [CAMEO] See NITRILES.

Reactive Group

Nitriles

Reactivity Alerts

Highly Flammable

Reactivity Profile

Nitriles, such as VALERONITRILE, 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. This compound is incompatible with strong acids, strong bases, strong oxidizing agents and strong reducing agents. (NTP, 1992).

Air and Water Reactions

Slightly soluble in water.

Hazard Classes and Categories

Flam. Liq. 3 (98.4%);Acute Tox. 3 (73.4%);Acute Tox. 4 (26.6%)

SAFETY

安全与防护

来源:PubChem
Fire Fighting

Fires involving this material can be controlled with a dry chemi cal, 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. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing 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 store this material in a refrigerator. (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)

Protective Action Criteria (PAC)

1.0 [mg/m3]

11 [mg/m3]

66 [mg/m3]

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)

TOXICITY

毒理信息

来源:PubChem
Adverse Effects

Other Poison - Chemical Asphyxiant

REGULATORY

法规信息

来源:PubChem
Regulatory Information

Chemical: Pentanenitrile

Status: Active Update: 25-09-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/5544

Pentanonitrile: Does not have an individual approval but may be used under an appropriate group standard

PHARMACOLOGY

药理信息

来源:PubChem
Cellular Locations

Cytoplasm;Extracellular

USES

用途与制造

来源:PubChem
Uses

Used as a solvent; [Merck Index]

General Manufacturing Information

Pentanenitrile: ACTIVE

ALIASES

名称与别名

共 64 条
VALERONITRILEPentanenitrile110-59-8Butyl cyanide1-Cyanobutane1-Butyl cyaniden-BUTYL CYANIDEPentanonitrilen-PentanenitrileEINECS 203-781-8CCRIS 6114DTXSID3026275BRN 1736706AI3-30052Butane, 1-cyano-X44H3R47D4VALERONITRILE [MI]DTXCID106275EC 203-781-84-02-00-00875 (Beilstein Handbook Reference)

REACTIONS

参与反应

22
HRID 36173 反应方程式

uspto-grants-1995_05 · 10.6084/m9.figshare.5104873.v1 · US05411980

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HRID 128991 反应方程式

uspto-grants-1995_11 · 10.6084/m9.figshare.5104873.v1 · US05466704

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HRID 156709 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D

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HRID 257838 反应方程式

uspto-grants-1993_11 · 10.6084/m9.figshare.5104873.v1 · US05264439

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HRID 373120 反应方程式

uspto-grants-1992_11 · 10.6084/m9.figshare.5104873.v1 · US05162325

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HRID 664009 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (3/10) · 10.1039/C8SC04228D

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HRID 831189 反应方程式

Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D

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HRID 865381 反应方程式

uspto-grants-1996_10 · 10.6084/m9.figshare.5104873.v1 · US05565577

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