2-Methylpentanedinitrile

HCID 20686CAS 28906-50-5

基本情報

標準SMILES
CC(C#N)CCC#N
InChIKey
FPPLREPCQJZDAQ-UHFFFAOYSA-N
分子式
C6H8N2
平均分子量
108.14 g/mol
単同位体質量
108.06874826

概要

D,l-2-methylglutaronitrile is an amber liquid. (NTP, 1992)

名称と識別子

優先名称
2-Methylpentanedinitrile
IUPAC
2-methylpentanedinitrile
英語名
Methylglutaronitrile
分子式
C6H8N2
分子量
108.14

名称と別名

2-Methylglutaronitrile4553-62-22-METHYLPENTANEDINITRILEMethylglutaronitrileDiacrylonitrile1,3-DicyanobutaneMethyl glutaronitrile2,4-DicyanobutanePentanedinitrile, 2-methyl-Glutaronitrile, 2-methyl-2-Methyl-1,5-valerodinitrile1,5-Valerodinitrile, 2-methyl-
名称をさらに表示
methyl-Pentanedinitrile
Glutanonitrile, alpha-methyl-EJX3MSL725DTXSID4025612DTXCID805612MGN cpdalpha-MethylglutaronitrileRefChem:910105alpha-Methylglutarodinitrile

データベース識別子

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

物性

構造計算による物性

XLogP
0.5
極性表面積
47.6 Ų
水素結合供与体数
0
水素結合受容体数
2
回転可能結合数
2
重原子数
8

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Nitriles
Density0.95 at 68 °F (NTP, 1992) - Less dense than water; will float
Color/FormLiquid at ambient temperatures.
Solubility10 to 50 mg/mL at 70.7 °F (NTP, 1992)
Flash Point · 2 件

259 °F (NTP, 1992)

98 °C

Boiling Point257 to 266 °F at 10 mmHg (NTP, 1992)

物理化学的性質

EPAの化学物質情報
Methyl glutaronitrile (28906-50-5)

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Regulatory Information · 2 件

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

DOT LabelPoison
Fire HazardsThis compound is combustible. (NTP, 1992)
Health HazardsACUTE/CHRONIC HAZARDS: This compound is readily absorbed through the skin. (NTP, 1992)
Hazards SummaryEmergency treatment: Acetonitrile; Can cause delayed onset (2-13 hours) cyanide poisoning; [HSDB] Causes convulsions at lethal doses; [RTECS] An irritant; Toxic by ingestion, inhalation, and skin absorption; [Aldrich MSDS] See NITRILES.
Reactive GroupNitriles

安全と保護具

Fire FightingFires involving this compound can be controlled by dry chemical, carbon dioxide, and/or Halon extinguishers. (NTP, 1992)
First Aid · 1 件

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 · 1 件

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.

Isolation and EvacuationExcerpt from ERG Guide 151 [Substances - Toxic (Non-Combustible)]:
Personal Protective Equipment (PPE) · 1 件

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

Environmental Fate · 3 件

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).

Adverse EffectsOther Poison - Chemical Asphyxiant
Soil Adsorption/Mobility · 1 件

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 · 1 件

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 · 1 件

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 · 1 件

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).

安全データ

tsca
TSCA listed

化学と産業

用途と製造

Uses · 2 件

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.

U.S. Production2023: 25,000,000 - <75,000,000 lb
Industry UsesIntermediate
General Manufacturing Information · 3 件

Services

Pentanedinitrile, 2-methyl-: ACTIVE

Pentanedinitrile, methyl-: INACTIVE

サプライヤー50 社

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関連反応

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