基本情報
- 標準SMILES
CCCCC#N- InChIKey
RFFFKMOABOFIDF-UHFFFAOYSA-N- 分子式
- C5H9N
- 平均分子量
- 83.13 g/mol
- 単同位体質量
- 83.07349929
名称と識別子
- 優先名称
- Valeronitrile
- IUPAC
- pentanenitrile
- 現地名
- バレロニトリル
- 英語名
- Valeronitrile
- 分子式
- C5H9N
- 分子量
- 83.13
名称と別名
名称をさらに表示
データベース識別子
- CAS
110-59-8- PubChem CID
- 8061
- DTXSID
DTXSID3026275- ChEMBL
CHEMBL1503158- ChEBI
CHEBI:192304- UNII
- X44H3R47D4
- EC Number
- 203-781-8
- Nikkaji
- J5.095D
物性
構造計算による物性
- XLogP
- 1.1
- 極性表面積
- 23.8 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 1
- 回転可能結合数
- 2
- 重原子数
- 6
- 形式電荷
- 0
- 複雑度
- 57
実験および物理化学的性質
Density
0.8008 at 68 °F (NTP, 1992) - Less dense than water; will float
0.8008 @ 20°C
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
物理化学的性質
- 融点
- 96 °C · −96 °C(lit.)
- 沸点
- 139 · 139-141 °C(lit.)
- 比重(密度)
- 0.795 g/mL · 0.795 g/mL at 25 °C(lit.)
- 蒸気圧
- 7 hPa · 7.0 hPa (20 °C)
- 屈折率
- 20 · n20/D 1.397(lit.)
- 闪点
- 105 °F · 105 °F
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- 10 g/リットル · 10.0g/リットル
- 外見
- 液体
- 色
- 無色透明
- 水溶解度
- 22.5 ℃で0.1~0.5g/100mL · 22.5℃で0.1~0.5g/100mL
- Merck
- 14 · 14,9905
- BRN
- 1736706 · 1736706
- Henry's Law Constant
- 1.6 · 1.6×10-1 mol/(m3Pa) at 25℃, Brockbank (2013)
- Dielectric constant
- 17.4 · 17.4(21℃)
- 安定性
- 安定。強酸、強塩基、強酸化剤、強還元剤とは相容れない。可燃性。
- InChI
- 1S/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3
- InChIKey
- RFFFKMOABOFIDF-UHFFFAOYSA-N
- SMILES
- CCCCC#N
- LogP
- 1.12 · 1.120
- CAS データベース
- 110 · 110-59-8(CAS DataBase Reference)
- NISTの化学物質情報
- Pentanenitrile(110-59-8)
- EPAの化学物質情報
- Valeronitrile (110-59-8)
化学的性質
化学的特性Clear liquid
安全と法規制
GHS分類
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.
危険有害性情報
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
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)
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).
安全と保護具
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)
毒性情報
法規制情報
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
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- YV8195000
- ridadr
- UN 1992 3/PG 3
- 毒性
- LD50 orally in male mice: 2.297 mmol/kg (Tanii)
- hs_code
- 29332100
- risk_code
- 10-25-2017/10/25
- 化審法
- (2)-3805
- 消防法
- 危-4-2-III
- hazard_code
- T
- safety_code
- 36/37/39-45-16
- hazard_class
- 3
- packing_group
- III
- 毒劇物取締法
- 劇物
- 自然発火温度
- 520 °C
- Hazard Classifications
- Acute Tox. 4 OralFlam. Liq. 3
- ストレージクラス
- 3 - Flammable liquids
化学と産業
薬理情報
用途と製造
応用分野
用途有機合成原料。
使用Valeronitrile is used as building block in organic synthesis. Product Data Sheet
一般的な説明Clear colorless to yellow liquid.
調製方法
Valeronitrile can be synthesized by dehydration of valeronamide. The nitrile is also found in nature and is a constituent of coal gasification and oil shale processing waste water, sewage wastewater and tobacco smoke.
純化方法Wash the nitrile with half its volume of conc HCl (twice), then with saturated aqueous NaHCO3, dry it with MgSO4 and fractionally distil it from P2O5. [Beilstein 2 H 301, 2 I 131, 2 II 267, 2 III 675, 2 IV 875.]
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