기본 정보
- 표준 SMILES
CC(C#N)CCC#N- InChIKey
FPPLREPCQJZDAQ-UHFFFAOYSA-N- 분자식
- C6H8N2
- 평균 분자량
- 108.14 g/mol
- 단동위원소 질량
- 108.06874826
개요
D,l-2-methylglutaronitrile is an amber liquid. (NTP, 1992)
이름 및 식별자
- 우선 이름
- 2-Methylpentanedinitrile
- IUPAC
- 2-methylpentanedinitrile
- 현지명
- 메틸글루타로니트릴
- 영어명
- Methylglutaronitrile
- 분자식
- C6H8N2
- 분자량
- 108.14
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
28906-50-5、4553-62-2- PubChem CID
- 20686
- DTXSID
DTXSID4025612- ChEMBL
CHEMBL1414319- ChEBI
CHEBI:229318- UNII
- EJX3MSL725
- EC Number
- 224-923-5
- Nikkaji
- J14.515G
물성
구조 계산 물성
- XLogP
- 0.5
- 극성 표면적
- 47.6 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 8
- 형식 전하
- 0
- 복잡도
- 142
실험 및 물리화학적 성질
Flash Point
259 °F (NTP, 1992)
98 °C
Vapor Pressure
0.0051 [mmHg]
0.0051 mm Hg at 25 °C
Physical Description
D,l-2-methylglutaronitrile is an amber liquid. (NTP, 1992)
Liquid
A colorless, odorless liquid; [ChemIDplus] Amber liquid; [CAMEO] Deep brown clear liquid; [MSDSonline]
물리화학적 성질
- EPA
- Methyl glutaronitrile (28906-50-5)
안전 및 규제
GHS 분류
GHS Classification
Danger
H301+H311 (97.1%): Toxic if swallowed or in contact with skin [Danger Acute toxicity, oral; acute toxicity, dermal]
P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P320, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 69 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Pentanedinitrile, 2-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Pentanedinitrile, 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: 20-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/11827
Reactivity Profile
Nitriles, such as D,L-2-METHYLGLUTARONITRILE, 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.
안전 및 보호
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.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, you should dampen the solid spill material with alcohol, then transfer the dampened material to a suitable container. Use absorbent paper dampened with alcohol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with alcohol followed by washing with a strong soap and water solution. Do not reenter the contaminate area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
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)
독성 정보
Environmental Fate
TERRESTRIAL FATE: Based on expected slow hydrolysis(2) of 2-methylpentanedinitrile in water, hydrolysis may be unimportant in soil. The log Koc of 1.03 estimated from log Kow(1,4) indicates that 2-methylpentanedinitrile should be very mobile in soil(3,SRC). The vapor pressure of 0.0051 mm Hg at 25 °C(5) suggests volatilization from soil may not be rapid(SRC).
AQUATIC FATE: Based on hydrolysis rates of a monosubstituted organic nitrile, hydrolysis of 2-methylpentanedinitrile may not be important in environmental waters(2,SRC). From the estimated Henry's Law constant(4) and an estimation method(1), the volatilization half-life of 2-methylpentanedinitrile from a model river has been estimated to be 1259 days(1,SRC). Therefore, volatilization from water should not be important. The estimated log Koc of 1.03(1) indicates that adsorption of 2-methylpentanedinitrile to suspended solids and sediments in water should not be important(3). The estimated bioconcentration factor of 0.2(1) suggests that bioconcentration of 2-methylpentanedinitrile in aquatic organisms should be unimportant(SRC).
ATMOSPHERIC FATE: Based on a vapor pressure of 0.0051 mm of Hg(4), 2-methylpentanedinitrile should be found predominantly in the vapor phase in the atmosphere(3,SRC). In the atmosphere, vapor phase 2-methylpentanedinitrile should react with photochemically produced hydroxyl radicals. Based on an estimation method(1), the rate constant for the reaction of 2-methylpentanedinitrile with hydroxyl radicals has been estimated to be 1.208X10-12 cu-cm/molecule-sec(1). Assuming the daily average concn of hydroxyl radicals in the atmosphere as 5X10+5/cu-cm(2), the half-life for this reaction has been estimated to be 13.3 days. Based on a high water solubility estimated from log Kow(5) and a regression equation(6), the removal of atmospheric 2-methylpentanedinitrile by wet deposition should be important(SRC).
Soil Adsorption/Mobility
Based on an estimated log Kow value of -0.644(1) and a regression equation(2), a log Koc value of 1.03 has been estimated for 2-methylpentanedinitrile. This value indicates that 2-methylpentanedinitrile should be highly mobile in soil(3) and the adsorption of 2-methylpentanedinitrile to suspended solids and sediments in water should be unimportant(SRC).
Artificial Pollution Sources
2-Methylpentanedinitrile is produced as a by-product during the production of adiponitrile(1). Therefore, release of 2-methylpentanedinitrile to the environment may occur during the production of adiponitrile. Since 2-methylpentanedinitrile is used as a solvent and intermediate for the manufacture of other chemicals(2), environmental release may occur during these uses(SRC).
Environmental Bioconcentration
Based on an estimated log Kow of -0.644(2) and a regression equation(1), the bioconcentration factor for 2-methylpentanedinitrile has been estimated to be 0.2. Therefore, bioconcentration of 2-methylpentanedinitrile in aquatic organisms should not be important(3,SRC).
Volatilization from Water/Soil
A Henry's Law constant of 2.97X10-8 atm-cu m/mole has been estimated for 2-methylpentanedinitrile by the bond contribution method(1). Based on this value, the volatilization of 2-methylpentanedinitrile from a model river of depth 1 m, flowing at 1 m/sec and a wind speed of 3 m/sec has been estimated to be 1259 days(2,SRC). Therefore, volatilization should not be important in water(SRC).
Environmental Abiotic Degradation
Organic nitriles are generally susceptible to chemical hydrolysis under acid and basic conditions; but based on very slow hydrolysis of cyano group in organic nitriles(2), the hydrolysis of 2-methylpentanedinitrile in water and moist soil should not be important. The rate constant for the reaction of vapor phase 2-methylpentanedinitrile with hydroxyl radicals has been estimated to be 1.208X10-12 cu-cm/molecule-sec by an estimation method(3,SRC). Assuming the daily average concn of hydroxyl radicals in the atmosphere of 5X10+5/cu-cm(4), the half-life for this reaction has been estimated to be 13.3 days(SRC).
Probable Routes of Human Exposure
Since 2-methylpentanedinitrile is a liquid at ambient temperatures with low vapor pressure, dermal exposure to this compound may be the most probable route of exposure during its use as solvent and intermediate in the production of other compounds(1,SRC).
Workers using 2-methylpentanedinitrile as solvent and intermediate in the production of other chemicals(1) are the most likely people for exposure to this compound(SRC).
Environmental Fate/Exposure Summary
2-Methylpentanedinitrile may be released to the environment is expected to occur during its industrial production and use as a solvent and intermediate for the production of other compounds. 2-Methylpentanedinitrile may also be released to the environment as a byproduct during adiponitrile production. Hydrolysis of 2-methylpentanedinitrile in water and soil may not be important, although experimental data are unavailable. No biodegradation data on 2-methylpentanedinitrile are available. The low vapor pressure of the compound indicates volatilization from soil may not be important. The estimated Henry's Law constant suggests that volatilization of 2-methylpentanedinitrile from water should be negligible. Based upon an estimated Koc value, 2-methylpentanedinitrile may have very high mobility in soil and adsorption to suspended solids and sediments in water should not be important. The estimated low log BCF value indicates bioconcentration of 2-methylpentanedinitrile in aquatic organisms should be unimportant. 2-Methylpentanedinitrile should be present predominantly in the vapor phase in air. If present in the atmosphere in the vapor form, 2-methylpentanedinitrile should react with photochemically produced hydroxyl radicals with an estimated half-life of 13.3 days. Because of its high water solubility, the removal of 2-methylpentanedinitrile from the atmosphere by wet deposition may be important. Workers using 2-methylpentanedinitrile during the production and use of the compound are the most likely people for exposure to 2-methylpentanedinitrile at ambient temperatures; dermal exposure is the most likely route of exposure to 2-methylpentanedinitrile. (SRC)
안전 데이터
- tsca
- TSCA listed
화학 및 산업
용도 및 제조
Uses
Used as a solvent and intermediate in the manufacture of other chemicals; [HSDB]
Used as a solvent and intermediate for the manufacture of other chemicals.
General Manufacturing Information
Services
Pentanedinitrile, 2-methyl-: ACTIVE
Pentanedinitrile, methyl-: INACTIVE
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